2-(chloromethyl)oxirane; carbonic acid; prop-2-en-1-amine

• ChemBase ID: 312953
• Molecular Formular: C7H14ClNO4
• Molecular Mass: 211.64336
• Monoisotopic Mass: 211.06113561
• SMILES: NCC=C.C(C1OC1)Cl.OC(=O)O
• Canonical SMILES: OC(=O)O.ClCC1CO1.C=CCN
• InChI: InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4)
• InChIKey: PADGNZFOVSZIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)oxirane; carbonic acid; prop-2-en-1-amine
• IUPAC Traditional name: allylamine; carbonic acid; epichlorohydrin
• Synonyms: Sevelamer Carbonate

Database IDs

• CAS Number: 845273-93-0

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: Carbonate