N-(2-aminoethyl)cyclopropanecarboxamide hydrochloride

• ChemBase ID: 264776
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C1(C(=O)NCCN)CC1.Cl
• Canonical SMILES: NCCNC(=O)C1CC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-3-4-8-6(9)5-1-2-5;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: OILOKLDPHZWDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)cyclopropanecarboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)cyclopropanecarboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)cyclopropanecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD14705631
• PubChem SID: 164320686
• PubChem CID: 47002282

CALCULATED PROPERTIES

• Acid pKa: 16.043964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.765606
• LogD (pH = 7.4): -2.5719159
• Log P: -0.82379985
• Molar Refractivity: 34.7116 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.747

Product Information

• Purity: 95%