2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)acetic acid

• ChemBase ID: 28615
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: N1(C(=O)CCSc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCSc2c1cccc2
• InChI: InChI=1S/C11H11NO3S/c13-10-5-6-16-9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
• InChIKey: RNEVRGBGMMXSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)acetic acid
• IUPAC Traditional name: (4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid
• Synonyms: 2-(4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetic acid; (4-Oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)-acetic acid

Database IDs

• MDL Number: MFCD09972060
• PubChem SID: 160991922
• PubChem CID: 11053673

CALCULATED PROPERTIES

• Acid pKa: 3.7474706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7371554
• LogD (pH = 7.4): -2.2699342
• Log P: 1.0157865
• Molar Refractivity: 61.0699 cm^3
• Polarizability: 23.599216 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false