3-amino(2,2,3,3-2H4)propan-1-ol

• ChemBase ID: 160443
• Molecular Formular: C3H9NO
• Molecular Mass: 75.10966
• Monoisotopic Mass: 75.06841391
• SMILES: OCCCN
• Canonical SMILES: NCCCO
• InChI: InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
• InChIKey: WUGQZFFCHPXWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino(2,2,3,3-^2H₄)propan-1-ol
• IUPAC Traditional name: 3-amino(2,2,3,3-^2H₄)propan-1-ol
• Synonyms: 1,3-Propanolamine-d4; 1-Amino-3-hydroxypropane-d4; 3-Propanolamine-d4; β-Alaninol-d4; 3-Hydroxy-1-propylamine-d4; Propanolamine-d4; 3-Amino-1-propanol-d4

Database IDs

• PubChem SID: 162254578
• PubChem CID: 10510808

CALCULATED PROPERTIES

• Polarizability: 8.402709 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.934239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2677217
• LogD (pH = 7.4): -3.5967104
• Log P: -1.2556012
• Molar Refractivity: 21.0765 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - A628132

Compound forms a complex with Mefenamic acid increasing its transdermal permeation properties

REFERENCES

• Fang, L., et al.: J. Pharm. Sci., 93, 144 (2004)
• Gibellini, F., et al.: Biochem. J., 415, 135 (2004)