6-amino-5-methylpyridine-3-carbonitrile

• ChemBase ID: 64541
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c(c(cc(C#N)c1)C)N
• Canonical SMILES: N#Cc1cnc(c(c1)C)N
• InChI: InChI=1S/C7H7N3/c1-5-2-6(3-8)4-10-7(5)9/h2,4H,1H3,(H2,9,10)
• InChIKey: SLOISJVQLUVVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-5-methylpyridine-3-carbonitrile
• Synonyms: 6-Amino-5-methylpyridine-3-carbonitrile; 6-Amino-5-methylnicotinonitrile; 2-Amino-5-cyano-3-methylpyridine; 2-Amino-5-cyano-3-picoline

Database IDs

• CAS Number: 183428-91-3
• MDL Number: MFCD06637357; MFCD07368133
• PubChem SID: 162030280
• PubChem CID: 22482843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88738966
• LogD (pH = 7.4): 0.89058167
• Log P: 0.89062256
• Molar Refractivity: 39.6778 cm^3
• Polarizability: 14.165275 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%