N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 73312
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1cc(ccc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1cccnc1
• InChI: InChI=1S/C8H10N2O/c1-7(11)10-6-8-3-2-4-9-5-8/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: KQZCRXVJXGYIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-(Pyridin-3-ylmethyl)acetamide; 3-(Acetamidomethyl)pyridine; 3-[(Acetylamino)methyl]pyridine; 3-(Acetamidomethyl)pyridine; 3-(乙酰氨基甲基)吡啶

Database IDs

• CAS Number: 22977-34-0
• MDL Number: MFCD00495392
• PubChem SID: 162038232
• PubChem CID: 2735225

CALCULATED PROPERTIES

• Acid pKa: 15.200193
• H Donor: 1
• LogD (pH = 5.5): -0.37235096
• LogD (pH = 7.4): -0.30082533
• Log P: -0.29981157
• Molar Refractivity: 41.8183 cm^3
• Polarizability: 16.157953 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 152-154°C/0.8mm; 152-154°C/0.8mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%