4-(Thiophen-2-yl)benzoic acid

HCID 736498

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Basic information

CAS: 29886-62-2
Standard SMILES: O=C(O)c1ccc(-c2cccs2)cc1
InChIKey: CVDUBQJEQNRCIZ-UHFFFAOYSA-N
Molecular formula: C11H8O2S
Average molar mass: 204.25 g/mol
Monoisotopic mass: 204.0245005

Names & identifiers

Preferred name: 4-(Thiophen-2-yl)benzoic acid
IUPAC: 4-thiophen-2-ylbenzoic acid
English name: 1H-Benz[de]isoquinoline-2(3H)-butanamide
Molecular formula: C16H14N2O4
Molecular weight: 298.29

Names & synonyms

4-(Thiophen-2-yl)benzoic acidDTXSID20952491RefChem:517014DTXCID401380578630-253-8300816-11-929886-62-24-(2-Thienyl)benzoic acid4-thiophen-2-yl-benzoic acid4-Thiophen-2-ylbenzoic acidBenzoic acid, 4-(2-thienyl)-MFCD00690742

Show more names

scriptNullscript, Inactive analog of scriptaid1H-Benz[de]isoquinoline-2(3H)-butanamide, N-hydroxy-1,3-dioxo-1H-Benz[de]isoquinoline-2(3H)-butanamide, N-hydroxy-1,3-dioxo- (9CI)

4-(Thien-2-yl)benzoic acidSCHEMBL4207054-(Thiophen-2-yl)benzoic acid, 97%AS-2092Benzoic acid,4-(2-thienyl)-F9995-0577SDCCGMLS-0065960.P0014-(2-Thieny

Database identifiers

CAS: 29886-62-2、300816-11-9
PubChem CID: 736498
DTXSID: DTXSID20952491
ChEMBL: CHEMBL1922555
EC Number: 630-253-8
Nikkaji: J763.135I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 171 · 171-172℃
storage temp.: 20 °C · −20°C
solubility: 2 mg/ml · ≤2mg/ml in DMSO;2mg/ml in dimethyl formamide
form: Yellow to off-white solid.
Sensitive: Light Sensitive
Safety Statements: 22 · 22-24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

safety_code: 22-24/25

Chemistry & industry

Applications

UsesNullscript is a negative control for Scriptaid. Nullscript is a known inactive analog of Scriptaid[1]. Scriptaid is a representative HDAC inhibitor[2]. Nullscript inhibits Cryptosporidium (C. parvum) growth with the IC50 value of 2.1 μM[3].