2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

• ChemBase ID: 252419
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: N1C(=O)C(Sc2c1cc(cc2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CC1Sc2ccc(cc2NC1=O)Cl
• InChI: InChI=1S/C10H8ClNO3S/c11-5-1-2-7-6(3-5)12-10(15)8(16-7)4-9(13)14/h1-3,8H,4H2,(H,12,15)(H,13,14)
• InChIKey: SKBFAHZHLILURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
• IUPAC Traditional name: (6-chloro-3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl)acetic acid
• Synonyms: (6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

Database IDs

• CAS Number: 7190-20-7
• MDL Number: MFCD08271856
• PubChem SID: 164308329
• PubChem CID: 16227210

CALCULATED PROPERTIES

• Acid pKa: 3.600292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13491069
• LogD (pH = 7.4): -1.5827763
• Log P: 1.7601655
• Molar Refractivity: 62.6025 cm^3
• Polarizability: 23.70677 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%