1-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

• ChemBase ID: 116003
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)C(C)C
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)C(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-8(2)9-3-4-11-12(5-9)19-14(15-11)16-6-10(7-16)13(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,17,18)
• InChIKey: VINKZCHBJSPOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-isopropyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(6-isopropyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091788
• PubChem SID: 162101163
• PubChem CID: 52903693

CALCULATED PROPERTIES

• Acid pKa: 4.52049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6009662
• LogD (pH = 7.4): 0.8346772
• Log P: 3.4934313
• Molar Refractivity: 74.0933 cm^3
• Polarizability: 29.341568 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.514

Product Information

• Purity: 95+%