1-Benzyl-1H-benzimidazole-2-sulfonic acid - ≥97% , CAS No.90331-20-7

CAS: 90331-20-7 Cat. No.: B700699 PubChem CID: 2772580
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Room temperature
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Size
Status
Price
Qty
1g
B700699-1g
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Why this grade

≥97% 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.

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Quality documents

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

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Literature proof

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

Specifications

Specifications & Purity
≥97%
Storage
Room temperature
Purity
≥97%
Names and Identifiers
Canonical SmilesC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2S(=O)(=O)O
IUPAC Name1-benzylbenzimidazole-2-sulfonic acid
InChIKeyHGYLMBSADYHHGI-UHFFFAOYSA-N
INCHI1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
Isomeric SMILES C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2S(=O)(=O)O
PubChem CID 2772580

Documentation

📋 Safety Data Sheet (SDS)

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

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✅ 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
ClassBenzimidazoles
SubclassSulfinylbenzimidazoles
Intermediate Tree Nodes Not available
Direct ParentSulfinylbenzimidazoles
Alternative Parents Arylsulfonic acids and derivatives  N-substituted imidazoles  Benzene and substituted derivatives  Sulfonyls  Organosulfonic acids  Heteroaromatic compounds  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Sulfinylbenzimidazole - Arylsulfonic acid or derivatives - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Azacycle - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 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
Associated Targets(non-human)
Plasmodium falciparum (966862 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 Weight288.320 g/mol
XLogP32.100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass288.057 Da
Monoisotopic Mass288.057 Da
Topological Polar Surface Area80.600 Ų
Heavy Atom Count20
Formal Charge0
Complexity428.000
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
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