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

• ChemBase ID: 271242
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: N1(c2c(SCC1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCSc2c1cccc2
• InChI: InChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
• InChIKey: WGWDLAGXJZZRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12427673
• PubChem SID: 164327152
• PubChem CID: 20888206

CALCULATED PROPERTIES

• Acid pKa: 4.07166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34392363
• LogD (pH = 7.4): -2.0196455
• Log P: 1.0968918
• Molar Refractivity: 65.9233 cm^3
• Polarizability: 25.432016 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%