2-(2-aminoethyl)pyrimidine-4,6-diol

• ChemBase ID: 307041
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1c(nc(cc1O)O)CCN
• Canonical SMILES: NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C6H9N3O2/c7-2-1-4-8-5(10)3-6(11)9-4/h3H,1-2,7H2,(H2,8,9,10,11)
• InChIKey: FOVOXSRFVWPYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(2-aminoethyl)pyrimidine-4,6-diol
• Synonyms: 2-(2-aminoethyl)pyrimidine-4,6-diol

Database IDs

• CAS Number: 1082402-61-6
• MDL Number: MFCD09055285

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5911846
• LogD (pH = 7.4): -1.3940983
• Log P: 0.529859
• Molar Refractivity: 39.9946 cm^3
• Polarizability: 14.944316 Å^3
• Polar Surface Area: 92.26 Å^2