2,4-dichloropyrimidine-5-carboxylic acid

• ChemBase ID: 51439
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1(nc(c(cn1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C5H2Cl2N2O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)
• InChIKey: IVIHUCXXDVVSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2,4-dichloropyrimidine-5-carboxylic acid
• Synonyms: 2,4-Dichloro-5-pyrimidinecarboxylic acid; 2,4-Dichloropyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 37131-89-8
• MDL Number: MFCD09999133
• PubChem SID: 162056202
• PubChem CID: 21941896

CALCULATED PROPERTIES

• Acid pKa: 3.7150412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3441855
• LogD (pH = 7.4): -1.8592608
• Log P: 1.4400905
• Molar Refractivity: 41.3432 cm^3
• Polarizability: 15.139561 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.748

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%