2-[chloro(2H2)methyl](2H3)oxirane; prop-2-en-1-amine

• ChemBase ID: 177732
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: NCC=C.ClCC1OC1
• Canonical SMILES: ClCC1CO1.C=CCN
• InChI: InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2
• InChIKey: ZNSIZMQNQCNRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[chloro(^2H₂)methyl](^2H₃)oxirane; prop-2-en-1-amine
• IUPAC Traditional name: 2-[chloro(^2H₂)methyl](^2H₃)oxirane; allylamine
• Synonyms: 2-Propen-1-amine Hydrochloride polymer with 2-(Chloromethyl)oxirane-d5; 2-Propen-1-amine Hydrochloride polymer with (Chloromethyl)oxirane-d5; (Chloromethyl)oxirane-d5 polymer with 2-Propen-1-amine Hydrochloride; Allylamine Hydrochloride-epichlorhydrin-d5 Copolymer; Allylamine Hydrochloride-epichlorohydrin-d5 Copolymer; GT 16-026A-d5; Phosblock-d5; RenaGel-d5; Sevelamer-(d5)n Hydrochloride

Database IDs

• PubChem SID: 164233642
• PubChem CID: 71752177

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: 8.119023 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S256002

Labelled Sevelamer hydrochloride (S256000). Sevelamer hydrochloride is a noncalcemic phosphate binder for the treatment of hyperphosphatemia in chronic renal failure.

REFERENCES

• Wells, K., et al.: Am. J. Psychiatry, 156, 5 (1999)
• Finn, W., et al.: Clin. Nephrol., 65, 191 (1999)
• Hutchison, A., et al.: Nephrol. Clin. Pract., 102, 61 (1999)