2-(dimethylamino)pyrimidine-4-carboxylic acid

• ChemBase ID: 294094
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: CN(C)c1nc(ccn1)C(=O)O
• Canonical SMILES: CN(c1nccc(n1)C(=O)O)C
• InChI: InChI=1S/C7H9N3O2/c1-10(2)7-8-4-3-5(9-7)6(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: WVCYPLUPYMEHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)pyrimidine-4-carboxylic acid
• Synonyms: 2-(Dimethylamino)pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 933759-45-6
• MDL Number: MFCD09835397
• PubChem SID: 180679625
• PubChem CID: 24820552

CALCULATED PROPERTIES

• Acid pKa: 4.311572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39503306
• LogD (pH = 7.4): -2.118897
• Log P: 0.87999856
• Molar Refractivity: 43.9811 cm^3
• Polarizability: 15.778429 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%