(2S)-pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 134242
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: C1C[C@H](NC1)C(=O)N.Cl
• Canonical SMILES: NC(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c6-5(8)4-2-1-3-7-4;/h4,7H,1-3H2,(H2,6,8);1H/t4-;/m0./s1
• InChIKey: CSKSDAVTCKIENY-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: prolinamide hydrochloride
• Synonyms: L-Prolinamide hydrochloride; L-脯氨酰胺 盐酸盐

Database IDs

• CAS Number: 42429-27-6
• EC Number: 255-818-2
• MDL Number: MFCD00058156
• Beilstein Number: 3693546
• PubChem SID: 162228519; 24887889; 24898579
• PubChem CID: 12707183

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: 178-182 °C
• Optical Rotation: [α]20/D -66±3°, c = 2% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H10N2O · HCl