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3-(3-o-Tolyloxy-propyl)-3H-benzothiazol-2-one , CAS No.842956-88-1

CAS: 842956-88-1 Cat. No.: T668816 Molecular Weight: 299.4 PubChem CID: 3157897
COA
3-(3-o-Tolyloxy-propyl)-3H-benzothiazol-2-one - CAS No(842956-88-1) by Aladdin Scientific
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Synonyms
3-(3-o-Tolyloxy-propyl)-3H-benzothiazol-2-one | 3-[3-(2-methylphenoxy)propyl]-2,3-dihydro-1,3-benzothiazol-2-one | 3-(3-(o-tolyloxy)propyl)benzo[d]thiazol-2(3H)-one | 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2(3H)-one | BAS 08977225 | MLS000529501 |
Storage
Room temperature
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1mg
T668816-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$571.90

$999.90
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5mg
T668816-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$1,999.90

$2,999.90
Save $1,000.00 (33.33%)
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
3-(3-o-Tolyloxy-propyl)-3H-benzothiazol-2-one | 3-[3-(2-methylphenoxy)propyl]-2, 3-dihydro-1, 3-benzothiazol-2-one | 3-(3-(o-tolyloxy)propyl)benzo[d]thiazol-2(3H)-one | 3-[3-(2-methylphenoxy)propyl]-1, 3-benzothiazol-2(3H)-one | BAS 08977225 | MLS000529501 |
Storage
Room temperature
Product Properties
ALogP4.2
Names and Identifiers
Canonical SmilesCC1=CC=CC=C1OCCCN2C3=CC=CC=C3SC2=O
IUPAC Name3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
InChIKeyVDMDAIAKZNLKEY-UHFFFAOYSA-N
INCHI1S/C17H17NO2S/c1-13-7-2-4-9-15(13)20-12-6-11-18-14-8-3-5-10-16(14)21-17(18)19/h2-5,7-10H,6,11-12H2,1H3
Isomeric SMILES CC1=CC=CC=C1OCCCN2C3=CC=CC=C3SC2=O
PubChem CID 3157897
Molecular Weight 299.4

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzothiazoles
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzothiazoles
Alternative Parents Phenoxy compounds  Phenol ethers  Toluenes  Alkyl aryl ethers  Thiazoles  Heteroaromatic compounds  Azacyclic compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents 1,3-benzothiazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATM Tchem Serine-protein kinase ATM (4198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMN1 Tchem Survival motor neuron protein (34246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
microRNA 21 (64692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight299.400 g/mol
XLogP34.200
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass299.098 Da
Monoisotopic Mass299.098 Da
Topological Polar Surface Area54.800 Ų
Heavy Atom Count21
Formal Charge0
Complexity363.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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