2-amino(1,1,3,3-2H4)propane-1,3-diol

• ChemBase ID: 160442
• Molecular Formular: C3H9NO2
• Molecular Mass: 91.10906
• Monoisotopic Mass: 91.06332853
• SMILES: NC(CO)CO
• Canonical SMILES: OCC(CO)N
• InChI: InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2
• InChIKey: KJJPLEZQSCZCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,1,3,3-^2H₄)propane-1,3-diol
• IUPAC Traditional name: 2-amino(1,1,3,3-^2H₄)propane-1,3-diol
• Synonyms: 1,3-Dihydroxy-2-propylamine-d4; 1,3-Dihydroxyisopropylamine-d4; 2-Amino-1,3-dihydroxypropane-d4; 2-Amino-1,3-propanediol-d4; 2-Aminoglycerol-d4; 2-Aminopropane-1,3-diol-d4; 2-Hydroxy-1-(hydroxymethyl)ethylamine-d4; NSC 93746-d4; Serinol-d4; 2-Amino-1,3-propanediol-d4

Database IDs

• PubChem SID: 162254577
• PubChem CID: 71313345

CALCULATED PROPERTIES

• Acid pKa: 14.752636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8994164
• LogD (pH = 7.4): -3.755068
• Log P: -1.9458958
• Molar Refractivity: 22.1736 cm^3
• Polarizability: 9.061876 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Light Beige Solid

DETAILS

Toronto Research Chemicals - A628122

Useful in stabilizing of perfume oils. Alkylamine that can be used to inactivate D-serine dehydratase via a transimination of enzyme-linked cofactor.

REFERENCES

• Federiuk, C. et al.; J. Biol. Chem. 256, 7416 (1981)