6-chloro-2-methylpyrimidin-4-amine

• ChemBase ID: 50684
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(nc(cc1N)Cl)C
• Canonical SMILES: Nc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C5H6ClN3/c1-3-8-4(6)2-5(7)9-3/h2H,1H3,(H2,7,8,9)
• InChIKey: SSAYHQQUDKQNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-methylpyrimidin-4-amine
• Synonyms: 6-Chloro-2-methyl-4-pyrimidinamine; 6-chloro-2-methylpyrimidin-4-amine; 4-Amino-6-chloro-2-methylpyrimidine

Database IDs

• CAS Number: 1749-68-4
• MDL Number: MFCD07782029
• PubChem SID: 162055447
• PubChem CID: 286754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2324458
• LogD (pH = 7.4): 1.2576418
• Log P: 1.2579728
• Molar Refractivity: 38.2267 cm^3
• Polarizability: 13.430034 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Partition Coefficient: 0.629
• Hydrophobicity(logP): 0.934

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%