2-(aminomethyl)pyridine-3-carbaldehyde

• ChemBase ID: 810560
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(c(ccc1)C=O)CN
• Canonical SMILES: NCc1ncccc1C=O
• InChI: InChI=1S/C7H8N2O/c8-4-7-6(5-10)2-1-3-9-7/h1-3,5H,4,8H2
• InChIKey: OHXBJEGARIYNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(aminomethyl)pyridine-3-carbaldehyde
• Synonyms: 2-(AMINOMETHYL)-3-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 887580-08-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6424222
• LogD (pH = 7.4): -0.94922405
• Log P: -0.32468393
• Molar Refractivity: 38.4363 cm^3
• Polarizability: 14.688151 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%