2-amino-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 40778
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(c(nccc1OC)N)C#N
• Canonical SMILES: COc1ccnc(c1C#N)N
• InChI: InChI=1S/C7H7N3O/c1-11-6-2-3-10-7(9)5(6)4-8/h2-3H,1H3,(H2,9,10)
• InChIKey: ULYBLKYAFIOZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-methoxypyridine-3-carbonitrile
• Synonyms: 2-Amino-4-methoxypyridine-3-carbonitrile; 2-Amino-3-cyano-4-methoxypyridine; 2-Amino-4-methoxynicotinonitrile

Database IDs

• CAS Number: 98651-70-8
• MDL Number: MFCD00975441
• PubChem SID: 162045541
• PubChem CID: 2735359

CALCULATED PROPERTIES

• Acid pKa: 19.057291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14671989
• LogD (pH = 7.4): 0.21852706
• Log P: 0.21952988
• Molar Refractivity: 41.0998 cm^3
• Polarizability: 14.941145 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 °C; 211°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%