5-methylpyrimidin-2-amine

• ChemBase ID: 67204
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1(ncc(cn1)C)N
• Canonical SMILES: Cc1cnc(nc1)N
• InChI: InChI=1S/C5H7N3/c1-4-2-7-5(6)8-3-4/h2-3H,1H3,(H2,6,7,8)
• InChIKey: MHZNCOBCMWBPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-methylpyrimidin-2-amine
• Synonyms: 2-Amino-5-methylpyrimidine; 5-methyl-2-pyrimidinamine; 5-methylpyrimidin-2-amine

Database IDs

• CAS Number: 50840-23-8
• MDL Number: MFCD00463477
• PubChem SID: 162032940
• PubChem CID: 12999933

CALCULATED PROPERTIES

• Acid pKa: 17.421215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40933606
• LogD (pH = 7.4): 0.41297036
• Log P: 0.41301692
• Molar Refractivity: 32.4099 cm^3
• Polarizability: 11.446296 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.175

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%