2-chloropyrimidine-4-carboxamide

• ChemBase ID: 64756
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: n1c(nccc1C(=O)N)Cl
• Canonical SMILES: Clc1nccc(n1)C(=O)N
• InChI: InChI=1S/C5H4ClN3O/c6-5-8-2-1-3(9-5)4(7)10/h1-2H,(H2,7,10)
• InChIKey: UXXQEVFRPLIOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-4-carboxamide
• IUPAC Traditional name: 2-chloropyrimidine-4-carboxamide
• Synonyms: 4-(Aminocarbonyl)-2-chloropyrimidine; 4-Carbamoyl-2-chloropyrimidine; 2-Chloropyrimidine-4-carboxamide

Database IDs

• CAS Number: 22536-66-9
• MDL Number: MFCD00234053
• PubChem SID: 162030495
• PubChem CID: 247028

CALCULATED PROPERTIES

• Acid pKa: 13.203459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19477642
• LogD (pH = 7.4): 0.19477703
• Log P: 0.19477642
• Molar Refractivity: 36.9273 cm^3
• Polarizability: 13.524046 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%; 98%