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

• ChemBase ID: 271973
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c12C(=O)N(CC(=O)O)CCCc1scc2
• Canonical SMILES: OC(=O)CN1CCCc2c(C1=O)ccs2
• InChI: InChI=1S/C10H11NO3S/c12-9(13)6-11-4-1-2-8-7(10(11)14)3-5-15-8/h3,5H,1-2,4,6H2,(H,12,13)
• InChIKey: XVNIHLWEQXHXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089469
• PubChem SID: 164327883
• PubChem CID: 50990565

CALCULATED PROPERTIES

• Acid pKa: 3.8359632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5209152
• LogD (pH = 7.4): -2.0989397
• Log P: 1.1465601
• Molar Refractivity: 55.9689 cm^3
• Polarizability: 20.939306 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%