2-chloro-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase ID: 71978
• Molecular Formular: C5H5ClFN3
• Molecular Mass: 161.5647032
• Monoisotopic Mass: 161.01560308
• SMILES: c1nc(nc(c1F)NC)Cl
• Canonical SMILES: CNc1nc(Cl)ncc1F
• InChI: InChI=1S/C5H5ClFN3/c1-8-4-3(7)2-9-5(6)10-4/h2H,1H3,(H,8,9,10)
• InChIKey: VYADLELCFPIRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67316-43-2
• MDL Number: MFCD01346699
• PubChem SID: 162037252
• PubChem CID: 5072307

CALCULATED PROPERTIES

• Acid pKa: 16.975521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1682092
• LogD (pH = 7.4): 1.1682233
• Log P: 1.1682234
• Molar Refractivity: 38.9446 cm^3
• Polarizability: 13.370286 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Empirical Formula (Hill Notation): C5H5ClFN3

DETAILS

Sigma Aldrich - CBR00088

Other Notes
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Legal Information
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