2,4-dichloropyrimidine-5-carboxamide

• ChemBase ID: 71447
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: c1(nc(c(cn1)C(=O)N)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)C(=O)N
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-2(4(8)11)1-9-5(7)10-3/h1H,(H2,8,11)
• InChIKey: OACCNUGECQQVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240390-28-6
• MDL Number: MFCD16658133
• PubChem SID: 162037037
• PubChem CID: 21223080

CALCULATED PROPERTIES

• Acid pKa: 11.39303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63314843
• LogD (pH = 7.4): 0.63318735
• Log P: 0.63314795
• Molar Refractivity: 43.1654 cm^3
• Polarizability: 15.581381 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 97%; 98%