3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile

• ChemBase ID: 41172
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1cnc(cc1)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1ccccn1
• InChI: InChI=1S/C10H11N3/c1-13(2)8-9(7-11)10-5-3-4-6-12-10/h3-6,8H,1-2H3/b9-8+
• InChIKey: HQVNVYFIPYMSHH-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile; (2Z)-3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile; (2Z)-3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile
• Synonyms: 3-(Dimethylamino)-2-(2-pyridinyl)acrylonitrile 95%; 3-(Dimethylamino)-2-(2-pyridinyl)acrylonitrile

Database IDs

• CAS Number: 493038-85-0,24403-32-5
• MDL Number: MFCD01570039
• PubChem SID: 162045935
• PubChem CID: 730244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.180403
• LogD (pH = 7.4): 1.1818451
• Log P: 1.1818634
• Molar Refractivity: 51.8984 cm^3
• Polarizability: 19.442636 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%