4-chloro-5-methylpyrimidin-2-amine

• ChemBase ID: 68374
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(nc(c(cn1)C)Cl)N
• Canonical SMILES: Nc1ncc(c(n1)Cl)C
• InChI: InChI=1S/C5H6ClN3/c1-3-2-8-5(7)9-4(3)6/h2H,1H3,(H2,7,8,9)
• InChIKey: UDBZUFZWXJJBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-methylpyrimidin-2-amine
• Synonyms: 4-Chloro-5-methylpyrimidin-2-amine

Database IDs

• CAS Number: 20090-58-8
• MDL Number: MFCD00725898
• PubChem SID: 162034105
• PubChem CID: 588628

CALCULATED PROPERTIES

• Acid pKa: 17.019287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2348673
• LogD (pH = 7.4): 1.2372088
• Log P: 1.2372388
• Molar Refractivity: 38.276 cm^3
• Polarizability: 13.432824 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%