2-amino-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 50549
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(cnc(c(c1)C=O)N)C
• Canonical SMILES: O=Cc1cc(C)cnc1N
• InChI: InChI=1S/C7H8N2O/c1-5-2-6(4-10)7(8)9-3-5/h2-4H,1H3,(H2,8,9)
• InChIKey: KHLBBDOMXLJWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-5-methylpyridine-3-carbaldehyde
• Synonyms: 2-Amino-5-methylnicotinaldehyde; 2-Amino-5-methylnicotinaldehyde

Database IDs

• CAS Number: 1023814-35-8
• MDL Number: MFCD09754122
• PubChem SID: 162055312
• PubChem CID: 32639818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73147297
• LogD (pH = 7.4): 1.37505
• Log P: 1.3970287
• Molar Refractivity: 40.5402 cm^3
• Polarizability: 14.234873 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

Sigma Aldrich - ADE000734

Other Notes
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