N-methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49224
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(C1NCCC1)NC.Cl
• Canonical SMILES: CNC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-7-6(9)5-3-2-4-8-5;/h5,8H,2-4H2,1H3,(H,7,9);1H
• InChIKey: PRQAIVKHRVEJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-methylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-methylpyrrolidine-2-carboxamide hydrochloride; N-Methyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD11858066
• PubChem SID: 162053987
• PubChem CID: 22666921

CALCULATED PROPERTIES

• Acid pKa: 15.962976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8866143
• LogD (pH = 7.4): -3.030221
• Log P: -0.68040794
• Molar Refractivity: 34.7832 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.591

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%