2-aminopyridine-4-carbonitrile

• ChemBase ID: 67428
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(cc(ccn1)C#N)N
• Canonical SMILES: N#Cc1ccnc(c1)N
• InChI: InChI=1S/C6H5N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,(H2,8,9)
• InChIKey: GEEAYLFEIFJFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-4-carbonitrile
• IUPAC Traditional name: 2-aminopyridine-4-carbonitrile
• Synonyms: 2-Amino-4-cyanopyridine; 2-Aminoisonicotinonitrile; 2-Amino-4-cyanopyridine; 2-Amino-4-pyridinecarbonitrile; 2-Aminoisonicotinonitrile; 2-aminopyridine-4-carbonitrile; 4-Cyano-2-pyridinamine; 2-Amino-4-cyanopyridine; 2-氨基-4-氰基吡啶

Database IDs

• CAS Number: 42182-27-4
• MDL Number: MFCD03791310
• Beilstein Number: 386393
• PubChem SID: 162033163
• PubChem CID: 7015524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.376738
• LogD (pH = 7.4): 0.37719533
• Log P: 0.37720114
• Molar Refractivity: 34.6366 cm^3
• Polarizability: 12.401877 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 148 - 150°C; 148-152°C
• Hydrophobicity(logP): -0.186

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36
• Safety Statements: 26-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H319
• GHS Precautionary statements: P280F-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - A603523

A pyridine derivative as mGluR2 antagonists; used in the treatment of CNS disorders.

REFERENCES

• Spivey, A., et al.: Org. Biomolec. Chem., 1, 1638 (2003)