2-(dimethylamino)pyrimidine-5-carboxylic acid

• ChemBase ID: 31017
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(ncc(C(=O)O)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)C(=O)O)C
• InChI: InChI=1S/C7H9N3O2/c1-10(2)7-8-3-5(4-9-7)6(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: GQCWZXRVFHICLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-Dimethylamino-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 180283-66-3
• MDL Number: MFCD06589846
• PubChem SID: 160994324
• PubChem CID: 255081

CALCULATED PROPERTIES

• Acid pKa: 3.9131174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.10568
• LogD (pH = 7.4): -2.716197
• Log P: 0.49414825
• Molar Refractivity: 44.3531 cm^3
• Polarizability: 15.772792 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%