5-amino-3-methoxypyridine-2-carbonitrile

• ChemBase ID: 298125
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: COc1cc(cnc1C#N)N
• Canonical SMILES: COc1cc(N)cnc1C#N
• InChI: InChI=1S/C7H7N3O/c1-11-7-2-5(9)4-10-6(7)3-8/h2,4H,9H2,1H3
• InChIKey: GNNQMMWVGAJOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 5-amino-3-methoxypyridine-2-carbonitrile
• Synonyms: 5-Amino-3-methoxypyridine-2-carbonitrile; 5-Amino-3-methoxypicolinonitrile; 5-Amino-2-cyano-3-methoxypyridine; 5-氨基-2-氰基-3-甲氧基吡啶

Database IDs

• CAS Number: 573762-39-7
• MDL Number: MFCD11111246
• PubChem SID: 180683656
• PubChem CID: 21875336

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.010898878
• LogD (pH = 7.4): 0.0109223835
• Log P: 0.010922683
• Molar Refractivity: 40.4143 cm^3
• Polarizability: 14.947599 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%