1-(2-chloroethyl)azetidine hydrochloride

• ChemBase ID: 74400
• Molecular Formular: C5H11Cl2N
• Molecular Mass: 156.05354
• Monoisotopic Mass: 155.02685472
• SMILES: N1(CCC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCC1.Cl
• InChI: InChI=1S/C5H10ClN.ClH/c6-2-5-7-3-1-4-7;/h1-5H2;1H
• InChIKey: PNJALMPAYLYJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)azetidine hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)azetidine hydrochloride
• Synonyms: 1-(2-Chloroethyl)azetane hydrochloride; 1-(2-Chloroethyl)azacyclobutane hydrochloride; 1-(2-Chloroethyl)azetidine hydrochloride 98%

Database IDs

• CAS Number: 1171172-85-2
• MDL Number: MFCD07368284
• PubChem SID: 162039319
• PubChem CID: 44119110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3681736
• LogD (pH = 7.4): 0.31478736
• Log P: 0.7430941
• Molar Refractivity: 32.2278 cm^3
• Polarizability: 12.559582 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant