N-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 255074
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: c1(nc2c(s1)cccc2)NC(=O)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C12H13N3OS.ClH/c16-11(9-5-3-7-13-9)15-12-14-8-4-1-2-6-10(8)17-12;/h1-2,4,6,9,13H,3,5,7H2,(H,14,15,16);1H
• InChIKey: FMSASSBIISVGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-1,3-benzothiazol-2-ylpyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09971410
• PubChem SID: 164310984
• PubChem CID: 42933732

CALCULATED PROPERTIES

• Acid pKa: 10.598654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96989137
• LogD (pH = 7.4): 0.29389548
• Log P: 1.9563168
• Molar Refractivity: 66.8856 cm^3
• Polarizability: 26.833158 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%