4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid

• ChemBase ID: 240051
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N1c2cc(C(=O)O)ccc2SCCC1=O
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO3S/c12-9-3-4-15-8-2-1-6(10(13)14)5-7(8)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14)
• InChIKey: LPFHJSPWVVGCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
• Synonyms: 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid

Database IDs

• MDL Number: MFCD06358629
• PubChem SID: 164295961
• PubChem CID: 4868388

CALCULATED PROPERTIES

• Acid pKa: 3.9756894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20151547
• LogD (pH = 7.4): -1.8415283
• Log P: 1.33132
• Molar Refractivity: 59.1256 cm^3
• Polarizability: 21.743195 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%