4-amino-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 815180
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(c(c(ncc1)C)C=O)N
• Canonical SMILES: O=Cc1c(N)ccnc1C
• InChI: InChI=1S/C7H8N2O/c1-5-6(4-10)7(8)2-3-9-5/h2-4H,1H3,(H2,8,9)
• InChIKey: ZIQAUDJTMCZQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4-amino-2-methylpyridine-3-carbaldehyde
• Synonyms: 4-amino-2-methylnicotinaldehyde

Database IDs

• CAS Number: 1060809-70-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0233251
• LogD (pH = 7.4): -0.6716951
• Log P: 0.42051995
• Molar Refractivity: 39.777 cm^3
• Polarizability: 14.232162 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%