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

• ChemBase ID: 255241
• Molecular Formular: C8H12ClN3OS
• Molecular Mass: 233.71838
• Monoisotopic Mass: 233.0389607
• SMILES: N(c1nccs1)C(=O)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1nccs1.Cl
• InChI: InChI=1S/C8H11N3OS.ClH/c12-7(6-2-1-3-9-6)11-8-10-4-5-13-8;/h4-6,9H,1-3H2,(H,10,11,12);1H
• InChIKey: LACUEEOLQDNDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971500
• PubChem SID: 164311151
• PubChem CID: 42933730

CALCULATED PROPERTIES

• Acid pKa: 10.640168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4537776
• LogD (pH = 7.4): -1.1978946
• Log P: 0.48294494
• Molar Refractivity: 51.0233 cm^3
• Polarizability: 19.367935 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.5

Product Information

• Purity: 95%