4,6-dichloropyrimidine-5-carboxylic acid

• ChemBase ID: 67916
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1nc(c(c(n1)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-3-2(5(10)11)4(7)9-1-8-3/h1H,(H,10,11)
• InChIKey: KGBLYFGHJNGQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4,6-dichloropyrimidine-5-carboxylic acid
• Synonyms: 4,6-Dichloro-5-pyrimidinecarboxylic acid; 5-Carboxy-4,6-dichloropyrimidine; 4,6-Dichloropyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 87600-98-4
• MDL Number: MFCD09909611
• PubChem SID: 162033651
• PubChem CID: 24820487

CALCULATED PROPERTIES

• Acid pKa: 3.5766635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.562103
• LogD (pH = 7.4): -1.9952803
• Log P: 1.3557621
• Molar Refractivity: 41.7107 cm^3
• Polarizability: 15.098476 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.148

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%