2-amino-N-(1-cyanocyclopropyl)acetamide hydrochloride

• ChemBase ID: 248730
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: C1(C#N)(NC(=O)CN)CC1.Cl
• Canonical SMILES: NCC(=O)NC1(CC1)C#N.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c7-3-5(10)9-6(4-8)1-2-6;/h1-3,7H2,(H,9,10);1H
• InChIKey: WOIWIWXVGMJDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-cyanocyclopropyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1-cyanocyclopropyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(1-cyanocyclopropyl)acetamide hydrochloride

Database IDs

• PubChem SID: 164304640
• PubChem CID: 71758571

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -3.6636665
• LogD (pH = 7.4): -2.3545554
• Log P: -2.2621381
• Molar Refractivity: 35.0372 cm^3
• Polarizability: 13.674002 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.003845
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.694

Product Information

• Purity: 95%