3-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)propanoic acid

• ChemBase ID: 249759
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: N1(C(=O)CSc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
• InChIKey: HLKRXKOGJJRTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3-oxo-2H-1,4-benzothiazin-4-yl)propanoic acid
• Synonyms: 3-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid

Database IDs

• CAS Number: 37012-79-6
• MDL Number: MFCD07323333
• PubChem SID: 164305669
• PubChem CID: 4962659

CALCULATED PROPERTIES

• Polarizability: 23.600735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9579597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7416529
• LogD (pH = 7.4): -2.374454
• Log P: 0.8082306
• Molar Refractivity: 61.1683 cm^3

PROPERTIES

Physical Property

• Melting Point: 145 - 146°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%