4-amino-5-methoxypyridine-3-carbonitrile

• ChemBase ID: 32992
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(cncc(c1N)C#N)OC
• Canonical SMILES: COc1cncc(c1N)C#N
• InChI: InChI=1S/C7H7N3O/c1-11-6-4-10-3-5(2-8)7(6)9/h3-4H,1H3,(H2,9,10)
• InChIKey: MPQVJUVEJGVQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-amino-5-methoxypyridine-3-carbonitrile
• Synonyms: 4-Amino-5-methoxynicotinonitrile; 4-Amino-5-methoxynicotinonitrile

Database IDs

• CAS Number: 1142192-15-1
• MDL Number: MFCD12026748
• PubChem SID: 160996299
• PubChem CID: 46736861

CALCULATED PROPERTIES

• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49396625
• LogD (pH = 7.4): -0.37671232
• Log P: -0.37492764
• Molar Refractivity: 40.7863 cm^3
• Polarizability: 14.9394655 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7N3O

DETAILS

Sigma Aldrich - ADE000601

Other Notes
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