4-(2-chloropyridin-3-yl)-N-methylpyrimidin-2-amine

• ChemBase ID: 45119
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: c1(c2nc(ncc2)NC)c(nccc1)Cl
• Canonical SMILES: CNc1nccc(n1)c1cccnc1Cl
• InChI: InChI=1S/C10H9ClN4/c1-12-10-14-6-4-8(15-10)7-3-2-5-13-9(7)11/h2-6H,1H3,(H,12,14,15)
• InChIKey: SPRHXGPRWSLRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyridin-3-yl)-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2-chloropyridin-3-yl)-N-methylpyrimidin-2-amine
• Synonyms: 4-(2-Chloro-3-pyridinyl)-N-methyl-2-pyrimidinamine

Database IDs

• CAS Number: 870221-22-0
• MDL Number: MFCD12922716
• PubChem SID: 162049882
• PubChem CID: 16109004

CALCULATED PROPERTIES

• Acid pKa: 16.420755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8384656
• LogD (pH = 7.4): 1.8408936
• Log P: 1.8409247
• Molar Refractivity: 61.3355 cm^3
• Polarizability: 23.512457 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%