3-(propan-2-yl)azetidine hydrochloride

• ChemBase ID: 242920
• Molecular Formular: C6H14ClN
• Molecular Mass: 135.63506
• Monoisotopic Mass: 135.08147713
• SMILES: N1CC(C(C)C)C1.Cl
• Canonical SMILES: CC(C1CNC1)C.Cl
• InChI: InChI=1S/C6H13N.ClH/c1-5(2)6-3-7-4-6;/h5-7H,3-4H2,1-2H3;1H
• InChIKey: PCMYOLGVIVGJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)azetidine hydrochloride
• IUPAC Traditional name: 3-isopropylazetidine hydrochloride
• Synonyms: 3-(propan-2-yl)azetidine hydrochloride

Database IDs

• MDL Number: MFCD22578545
• PubChem SID: 164298830
• PubChem CID: 71757114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3300583
• LogD (pH = 7.4): -2.0321503
• Log P: 0.9064676
• Molar Refractivity: 31.1558 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%