3-methylazetidine-3-carbonitrile hydrochloride

• ChemBase ID: 796433
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: Cl.C1(CNC1)(C#N)C
• Canonical SMILES: N#CC1(C)CNC1.Cl
• InChI: InChI=1S/C5H8N2.ClH/c1-5(2-6)3-7-4-5;/h7H,3-4H2,1H3;1H
• InChIKey: DCXJKYVRMRUVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylazetidine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 3-methylazetidine-3-carbonitrile hydrochloride
• Synonyms: 3-Methylazetidine-3-carbonitrile hydrochloride

Database IDs

• CAS Number: 936850-33-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.093565
• LogD (pH = 7.4): -0.45506614
• Log P: -0.08312707
• Molar Refractivity: 27.0456 cm^3
• Polarizability: 10.578656 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%