1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116019
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: c1(nc2c(s1)c(ccc2OC)Cl)N1CC(C1)C(=O)O
• Canonical SMILES: COc1ccc(c2c1nc(s2)N1CC(C1)C(=O)O)Cl
• InChI: InChI=1S/C12H11ClN2O3S/c1-18-8-3-2-7(13)10-9(8)14-12(19-10)15-4-6(5-15)11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: DVXMEIXIYRJPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091804
• PubChem SID: 162100814
• PubChem CID: 52903725

CALCULATED PROPERTIES

• Acid pKa: 4.147725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4759672
• LogD (pH = 7.4): -0.22282898
• Log P: 2.8479273
• Molar Refractivity: 71.1705 cm^3
• Polarizability: 28.396343 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.878

Product Information

• Purity: 95+%