Imitrodast , CAS No.114686-12-3

CAS: 114686-12-3 Cat. No.: I667935 분자식: C13H12N2O2S 분자량: 260.31 PubChem CID: 65922
주문 가능
Synonyms
Imitrodast | Imitrodast [INN] | 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid | JCQ5G1KFHN | Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)- | Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imi
Storage
Room temperature
★
Size
USA
독일 (EU)*
Price
Qty
1mg
I667935-1mg
주문제작 · 8~12주

US$571.90

US$857.90
저장 US$286.00 (33.34%)
5mg
I667935-5mg
주문제작 · 8~12주

US$1,999.90

US$2,999.90
저장 US$1,000.00 (33.33%)
Enter a quantity for the sizes you want to add.
🧪
Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

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

동의어
Imitrodast | Imitrodast [INN] | 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid | JCQ5G1KFHN | Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)- | Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imi
보관 조건
Room temperature
작업 유형
INHIBITOR
제품 특성
ALogP
1.7
이름과 식별자
정식 스마일
C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3
IUPAC Name
2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
InChIKey
KRBSZXUPPSXPAN-UHFFFAOYSA-N
INCHI
1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)
이성체 SMILES
C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3
PubChem CID
65922
분자량
260.31

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.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Azoles
SubclassImidazoles
Intermediate Tree Nodes Substituted imidazoles
Direct ParentImidazolyl carboxylic acids and derivatives
Alternative Parents 2,3,5-trisubstituted thiophenes  N-substituted imidazoles  Heteroaromatic compounds  Monocarboxylic acids and derivatives  Carboxylic acids  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Imidazolyl carboxylic acid derivative - 2,3,5-trisubstituted thiophene - N-substituted imidazole - Thiophene - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
설명This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
TBXAS1 Tchem Thromboxane-A synthase (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
화학 및 물리적 특성
분자량260.310 g/mol
XLogP31.700
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass260.062 Da
Monoisotopic Mass260.062 Da
Topological Polar Surface Area83.400 Ų
Heavy Atom Count18
Formal Charge0
Complexity372.000
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
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