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

• ChemBase ID: 84918
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N1(c2c(cccc2)SCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C10H9NO3S/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: JLTWTIZTEXPRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100637-60-3
• MDL Number: MFCD00665896
• PubChem SID: 162072034
• PubChem CID: 645976

CALCULATED PROPERTIES

• Acid pKa: 3.631156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2940754
• LogD (pH = 7.4): -2.760694
• Log P: 0.57121783
• Molar Refractivity: 56.4689 cm^3
• Polarizability: 21.77007 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.313

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%