Tianafac

HCID 68686

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Basic information

CAS: 51527-19-6
Standard SMILES: Cc1c(CC(=O)O)sc2ccc(Cl)cc12
InChIKey: QNJIHQOPIPJYLU-UHFFFAOYSA-N
Molecular formula: C11H9ClO2S
Average molar mass: 240.71 g/mol
Monoisotopic mass: 240.0011784

Overview

Tianafac is a small molecule drug. The usage of the INN stem '-ac' in the name indicates that Tianafac is a anti-inflammatory agent, ibufenac derivative. Tianafac has a monoisotopic molecular weight of 240.0 Da.

Names & identifiers

Preferred name: Tianafac
IUPAC: 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
English name: 2-(5-Chloro-3-methylbenzo[b]thiophen-2-yl)acetic acid
Molecular formula: C11H9ClO2S
Molecular weight: 240.71

Names & synonyms

51527-19-6TianafacTianafacoTianafacumP0T3ZRK3XVDTXSID70199495Benzo(b)thiophene-2-acetic acid, 5-chloro-3-methyl-RefChem:898101DTXCID00121986(5-chloro-3-methylbenzo(b)thien-2-yl)acetic acid2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic acid2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid

Show more names

L-8109TianafacacidFPPS ligand 35-Chloro-3-methylbenzothiophene-2-acetic acidbenzoic acid [cyano-(4-nitrophenyl)methyl] ester2-(5-chloro-3-methyl-benzothiophen-2-yl)acetic acid2-(5-CHLORO-3-METHYLBENZOTHIOPHENE-2-YL)ACETIC ACID

5-chloro-3-methylbenzo[b]thiophene-2-acetic acidTianafac [INN]MFCD00052300(5-Chloro-3-methyl-1-benzothien-2-yl)acetic acid(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid5-Chloro-3-methylbenzo(b)thiophene-2-acetic acidTianafacum [INN-Latin]Tianafaco [INN-Spanish]

Database identifiers

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 259

Experimental & physicochemical properties

LogP3.12

Physicochemical properties

Melting point: 177 °C · 177 °C
Boiling point: 422.78 °C · 422.78°C (rough estimate)
Density: 1.427 · 1.4270 (rough estimate)
refractive index: 1.674 · 1.6740 (estimate)
storage temp.: 2 · 2-8°C
pka: 3.17 · 3.17±0.30(Predicted)
Appearance: Brown to reddish brown Solid
Water Solubility: 34.76 mg/L · 34.76mg/L(25 ºC)
FDA UNII: 0 T3ZRK3XV · P0T3ZRK3XV
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2916399090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39
Hazard statements: H302-H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Suppliers27 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

上海凯曼化工科技有限公司021-021-50400622 15618790390 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Related reactions

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Compound notes

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