4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 2172
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: s1c(ccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1cccs1
• InChI: InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
• InChIKey: VYTXLSQVYGNWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 4-(2-thienyl)butyric acid; @4-(2-thienyl)butyric acid
• Synonyms: 2-Thiophenebutyric acid; 4-(2-Thienyl)butyric acid; 4-(2-Thienyl)Butyric Acid; 4-(Thiophen-2-yl)butanoic acid; 2-噻吩丁酸; 4-(2-噻吩基)丁酸; 4-(2-噻吩)丁酸

Database IDs

• CAS Number: 4653-11-6
• EC Number: 225-090-0
• MDL Number: MFCD00005463
• Beilstein Number: 127982
• PubChem SID: 160965626; 46508503; 24900075
• PubChem CID: 78386

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.940346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7480952
• LogD (pH = 7.4): -0.012655819
• Log P: 2.4130127
• Molar Refractivity: 43.6115 cm^3
• Polarizability: 16.891361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -2.65
• Solubility (Water): 3.80e-01 g/l

PROPERTIES

Physical Property

• Boiling Point: 122°C/0.3mm; 122°C/0.3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.169; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.5320; n20/D 1.532(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10O2S

DETAILS

DrugBank - DB02434

Drug information: experimental

Sigma Aldrich - T27804

Packaging
2.5, 10 g in glass bottle