2-cyano-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 36799
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1cc(ccc1)CNC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C9H9N3O/c10-4-3-9(13)12-7-8-2-1-5-11-6-8/h1-2,5-6H,3,7H2,(H,12,13)
• InChIKey: SYFMQBDZEJECPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-Cyano-N-(3-pyridinylmethyl)acetamide; 2-Cyano-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• CAS Number: 283153-85-5
• MDL Number: MFCD01351849
• PubChem SID: 161000106
• PubChem CID: 4641240

CALCULATED PROPERTIES

• Acid pKa: 8.40201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4227597
• LogD (pH = 7.4): -0.39102176
• Log P: -0.34963426
• Molar Refractivity: 47.1417 cm^3
• Polarizability: 17.858091 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%