2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid

• ChemBase ID: 271873
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: N1(c2c(scc2)CCCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCCc2c1ccs2
• InChI: InChI=1S/C10H11NO3S/c12-9-3-1-2-8-7(4-5-15-8)11(9)6-10(13)14/h4-5H,1-3,6H2,(H,13,14)
• InChIKey: PQINLZINZTWBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid
• IUPAC Traditional name: {5-oxo-6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid
• Synonyms: 2-{5-oxo-4H,5H,6H,7H,8H-thieno[3,2-b]azepin-4-yl}acetic acid

Database IDs

• MDL Number: MFCD18089442
• PubChem SID: 164327783
• PubChem CID: 50990564

CALCULATED PROPERTIES

• Acid pKa: 4.247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058190603
• LogD (pH = 7.4): -1.7848146
• Log P: 1.2161182
• Molar Refractivity: 55.0313 cm^3
• Polarizability: 21.119047 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%