2-(diethylamino)pyrimidine-5-carboxylic acid

• ChemBase ID: 50253
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(ncc(C(=O)O)cn1)N(CC)CC
• Canonical SMILES: CCN(c1ncc(cn1)C(=O)O)CC
• InChI: InChI=1S/C9H13N3O2/c1-3-12(4-2)9-10-5-7(6-11-9)8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: OACXBTKYFLQXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(diethylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Diethylamino)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 927803-51-8
• MDL Number: MFCD09054868
• PubChem SID: 162055016
• PubChem CID: 42281393

CALCULATED PROPERTIES

• Acid pKa: 3.9112153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39299244
• LogD (pH = 7.4): -2.0030942
• Log P: 1.2077641
• Molar Refractivity: 53.8503 cm^3
• Polarizability: 19.42255 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false