(2Z)-3-amino-3-(pyridin-2-yl)prop-2-enenitrile

• ChemBase ID: 42135
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: C(=C\C#N)(/c1ncccc1)\N
• Canonical SMILES: N#C/C=C(/c1ccccn1)\N
• InChI: InChI=1S/C8H7N3/c9-5-4-7(10)8-3-1-2-6-11-8/h1-4,6H,10H2/b7-4-
• InChIKey: UUIKPAVVDPUTNH-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-3-(pyridin-2-yl)prop-2-enenitrile; 3-amino-3-(pyridin-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-3-(pyridin-2-yl)prop-2-enenitrile; 3-amino-3-(pyridin-2-yl)prop-2-enenitrile
• Synonyms: 3-Amino-3-(2-pyridinyl)acrylonitrile; 3-amino-3-(pyridin-2-yl)prop-2-enenitrile

Database IDs

• CAS Number: 55330-52-4
• MDL Number: MFCD01871647
• PubChem SID: 162046898
• PubChem CID: 5399179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12403503
• LogD (pH = 7.4): 0.13797106
• Log P: 0.13815188
• Molar Refractivity: 43.0601 cm^3
• Polarizability: 15.760296 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C
• Hydrophobicity(logP): -0.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%