N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 62331
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1c(sc2c1ccc(NC(=O)C1CNCC1)c2)C.Cl
• Canonical SMILES: O=C(C1CNCC1)Nc1ccc2c(c1)sc(n2)C.Cl
• InChI: InChI=1S/C13H15N3OS.ClH/c1-8-15-11-3-2-10(6-12(11)18-8)16-13(17)9-4-5-14-7-9;/h2-3,6,9,14H,4-5,7H2,1H3,(H,16,17);1H
• InChIKey: XWNMBYAAOFPUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide hydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid (2-methyl-benzothiazol-6-yl)-amide hydrochloride

Database IDs

• MDL Number: MFCD21605922
• PubChem SID: 162028070
• PubChem CID: 71298671

CALCULATED PROPERTIES

• Acid pKa: 13.561603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9466665
• LogD (pH = 7.4): -1.5758048
• Log P: 1.2891636
• Molar Refractivity: 72.109 cm^3
• Polarizability: 28.576603 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false