1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116020
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(nc2c(s1)ccc(c2)OC)N1CC(C1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc(s2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-17-8-2-3-10-9(4-8)13-12(18-10)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: QZBWYWGYUBGYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091805
• PubChem SID: 162101431
• PubChem CID: 52903727

CALCULATED PROPERTIES

• Acid pKa: 4.302863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9417077
• LogD (pH = 7.4): -0.77443314
• Log P: 1.9660633
• Molar Refractivity: 66.3657 cm^3
• Polarizability: 26.447369 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.327

Product Information

• Purity: 95+%