1-aminocyclobutane-1-carbonitrile hydrochloride

• ChemBase ID: 257589
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: N#CC1(N)CCC1.Cl
• Canonical SMILES: N#CC1(N)CCC1.Cl
• InChI: InChI=1S/C5H8N2.ClH/c6-4-5(7)2-1-3-5;/h1-3,7H2;1H
• InChIKey: YMJJHWPAULQWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclobutane-1-carbonitrile hydrochloride
• IUPAC Traditional name: 1-aminocyclobutane-1-carbonitrile hydrochloride
• Synonyms: 1-aminocyclobutanecarbonitrile hydrochloride

Database IDs

• CAS Number: 845821-84-3
• MDL Number: MFCD11505498
• PubChem SID: 164313499
• PubChem CID: 11286482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2349441
• LogD (pH = 7.4): -0.042292643
• Log P: 0.04875366
• Molar Refractivity: 26.8347 cm^3
• Polarizability: 10.578656 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.569

Product Information

• Purity: 95%; 95+%