N-ethylazetidine-3-carboxamide hydrochloride

• ChemBase ID: 286579
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(C1CNC1)NCC.Cl
• Canonical SMILES: CCNC(=O)C1CNC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-2-8-6(9)5-3-7-4-5;/h5,7H,2-4H2,1H3,(H,8,9);1H
• InChIKey: CYVKAGSVDBSWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylazetidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-ethylazetidine-3-carboxamide hydrochloride
• Synonyms: N-ethylazetidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22056501
• PubChem SID: 180672110
• PubChem CID: 73994898

CALCULATED PROPERTIES

• Acid pKa: 16.062498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0786233
• LogD (pH = 7.4): -2.8999817
• Log P: -0.9235488
• Molar Refractivity: 35.0328 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%