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

• ChemBase ID: 115984
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cccc2
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)7-5-13(6-7)11-12-8-3-1-2-4-9(8)16-11/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: PJWDFJKGYQREOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20282427
• PubChem SID: 162100855
• PubChem CID: 52903659

CALCULATED PROPERTIES

• Acid pKa: 4.6033955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4391898
• LogD (pH = 7.4): -0.3345649
• Log P: 2.4015539
• Molar Refractivity: 59.9025 cm^3
• Polarizability: 23.910563 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.334

Product Information

• Purity: 95+%