4-chloro-N-methylpyrimidin-2-amine

• ChemBase ID: 68376
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(nc(ccn1)Cl)NC
• Canonical SMILES: CNc1nc(Cl)ccn1
• InChI: InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: UKLSJMPZHKFSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22404-46-2
• MDL Number: MFCD09834973
• PubChem SID: 162034107
• PubChem CID: 12397680

CALCULATED PROPERTIES

• Acid pKa: 16.15907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0230155
• LogD (pH = 7.4): 1.0254898
• Log P: 1.0255215
• Molar Refractivity: 38.7282 cm^3
• Polarizability: 13.50538 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%