pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49265
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: C(=O)(C1NCCC1)N.Cl
• Canonical SMILES: NC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c6-5(8)4-2-1-3-7-4;/h4,7H,1-3H2,(H2,6,8);1H
• InChIKey: CSKSDAVTCKIENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: pyrrolidine-2-carboxamide hydrochloride
• Synonyms: pyrrolidine-2-carboxamide hydrochloride; 2-Pyrrolidinecarboxamide hydrochloride

Database IDs

• CAS Number: 115630-49-4
• MDL Number: MFCD00237860
• PubChem SID: 162054028
• PubChem CID: 3016353

CALCULATED PROPERTIES

• Acid pKa: 16.315544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.110417
• LogD (pH = 7.4): -3.255289
• Log P: -0.904084
• Molar Refractivity: 29.8865 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%