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

• ChemBase ID: 40748
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nc(cc(n1)O)O)N(C)C
• Canonical SMILES: CN(c1nc(O)cc(n1)O)C
• InChI: InChI=1S/C6H9N3O2/c1-9(2)6-7-4(10)3-5(11)8-6/h3H,1-2H3,(H2,7,8,10,11)
• InChIKey: ISZVFAGBGUCFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(dimethylamino)pyrimidine-4,6-diol
• Synonyms: 2-(Dimethylamino)-4,6-pyrimidinediol

Database IDs

• CAS Number: 5738-14-7
• MDL Number: MFCD01935970
• PubChem SID: 162045511
• PubChem CID: 320025

CALCULATED PROPERTIES

• Acid pKa: 11.999576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4183462
• LogD (pH = 7.4): 1.4183389
• Log P: 1.4183497
• Molar Refractivity: 41.6857 cm^3
• Polarizability: 14.654474 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C; 300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%