2-[amino(pyridin-3-yl)methylidene]propanedinitrile

• ChemBase ID: 41571
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: C(=C(c1cnccc1)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(c1cccnc1)N)C#N
• InChI: InChI=1S/C9H6N4/c10-4-8(5-11)9(12)7-2-1-3-13-6-7/h1-3,6H,12H2
• InChIKey: CJKUMZGYXZUNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[amino(pyridin-3-yl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[amino(pyridin-3-yl)methylidene]propanedinitrile
• Synonyms: 2-[Amino(3-pyridinyl)methylene]malononitrile

Database IDs

• CAS Number: 124883-64-3
• MDL Number: MFCD00139195
• PubChem SID: 162046334
• PubChem CID: 2764008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43939105
• LogD (pH = 7.4): -0.43588474
• Log P: -0.43583983
• Molar Refractivity: 48.4857 cm^3
• Polarizability: 17.447794 Å^3
• Polar Surface Area: 86.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 214 °C; 211-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%