2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid hydrate

• ChemBase ID: 61554
• Molecular Formular: C9H16N4O3
• Molecular Mass: 228.24834
• Monoisotopic Mass: 228.12224039
• SMILES: n1c(nc(cc1N(C)C)C(=O)O)N(C)C.O
• Canonical SMILES: CN(c1nc(nc(c1)C(=O)O)N(C)C)C.O
• InChI: InChI=1S/C9H14N4O2.H2O/c1-12(2)7-5-6(8(14)15)10-9(11-7)13(3)4;/h5H,1-4H3,(H,14,15);1H2
• InChIKey: AGUZKYPFNAVYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid hydrate
• IUPAC Traditional name: 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid hydrate
• Synonyms: 2,4-Bis(dimethylamino)pyrimidine-6-carboxylic acid, hydrate; 2,4-Bis(dimethylamino)pyrimidine-6-carboxylic acid monohydrate

Database IDs

• CAS Number: 386715-39-5
• MDL Number: MFCD07366474
• PubChem SID: 162027295
• PubChem CID: 2735517

CALCULATED PROPERTIES

• Acid pKa: 2.266182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.49506503
• LogD (pH = 7.4): -0.6428235
• Log P: -0.49330285
• Molar Refractivity: 58.7232 cm^3
• Polarizability: 20.586506 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false