6-methylpyrimidine-2,4-diamine

• ChemBase ID: 42826
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: n1c(nc(cc1N)C)N
• Canonical SMILES: Cc1cc(N)nc(n1)N
• InChI: InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)
• InChIKey: HERHQNVDSHUKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methylpyrimidine-2,4-diamine
• Synonyms: 6-Methyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 179-73-7; 1791-73-7
• MDL Number: MFCD00127861
• PubChem SID: 162047589
• PubChem CID: 229743

CALCULATED PROPERTIES

• Acid pKa: 17.075298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0835185
• LogD (pH = 7.4): -1.0957129
• Log P: -0.20350273
• Molar Refractivity: 36.9741 cm^3
• Polarizability: 12.595685 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%