2-(chloromethyl)oxirane prop-2-en-1-amine hydrochloride

• ChemBase ID: 312954
• Molecular Formular: C6H13Cl2NO
• Molecular Mass: 186.07952
• Monoisotopic Mass: 185.0374194
• SMILES: NCC=C.C(C1OC1)Cl.Cl
• Canonical SMILES: ClCC1CO1.C=CCN.Cl
• InChI: InChI=1S/C3H5ClO.C3H7N.ClH/c4-1-3-2-5-3;1-2-3-4;/h3H,1-2H2;2H,1,3-4H2;1H
• InChIKey: KHNXRSIBRKBJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)oxirane prop-2-en-1-amine hydrochloride
• IUPAC Traditional name: allylamine epichlorohydrin hydrochloride
• Synonyms: Sevelamer HCl

Database IDs

• CAS Number: 152751-57-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6772814
• LogD (pH = 7.4): 0.6772814
• Log P: 0.6772814
• Molar Refractivity: 20.057 cm^3
• Polarizability: 8.123073 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl