5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid

• ChemBase ID: 258394
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: n1c(C(=O)O)c(cnc1N(CC)CC)Cl
• Canonical SMILES: CCN(c1ncc(c(n1)C(=O)O)Cl)CC
• InChI: InChI=1S/C9H12ClN3O2/c1-3-13(4-2)9-11-5-6(10)7(12-9)8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
• InChIKey: NVKLOSGIRBPOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-(diethylamino)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709788
• PubChem SID: 164314304
• PubChem CID: 2312493

CALCULATED PROPERTIES

• Acid pKa: 3.8851547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5584175
• LogD (pH = 7.4): -1.0333302
• Log P: 2.1976593
• Molar Refractivity: 58.2831 cm^3
• Polarizability: 21.406391 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%