3-aminopyrrolidine-1-carboxamide dihydrochloride

• ChemBase ID: 273777
• Molecular Formular: C5H13Cl2N3O
• Molecular Mass: 202.08222
• Monoisotopic Mass: 201.04356741
• SMILES: N1(C(=O)N)CC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(C1)C(=O)N.Cl.Cl
• InChI: InChI=1S/C5H11N3O.2ClH/c6-4-1-2-8(3-4)5(7)9;;/h4H,1-3,6H2,(H2,7,9);2*1H
• InChIKey: HPOFOHLQMVXSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyrrolidine-1-carboxamide dihydrochloride
• IUPAC Traditional name: 3-aminopyrrolidine-1-carboxamide dihydrochloride
• Synonyms: 3-aminopyrrolidine-1-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD18838693
• PubChem SID: 164329687
• PubChem CID: 54592924

CALCULATED PROPERTIES

• Acid pKa: 16.108019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.7400827
• LogD (pH = 7.4): -3.708704
• Log P: -1.7652637
• Molar Refractivity: 33.4524 cm^3
• Polarizability: 13.11384 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -2.182

Product Information

• Purity: 95%