2-amino-6-methyl-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 50602
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c1(cnc2c(c1)cc(c(n2)N)C#N)C
• Canonical SMILES: N#Cc1cc2cc(C)cnc2nc1N
• InChI: InChI=1S/C10H8N4/c1-6-2-7-3-8(4-11)9(12)14-10(7)13-5-6/h2-3,5H,1H3,(H2,12,13,14)
• InChIKey: AWOYWYUGJKKFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-methyl-1,8-naphthyridine-3-carbonitrile
• Synonyms: 2-Amino-6-methyl-1,8-naphthyridine-3-carbonitrile; 2-Amino-6-methyl-1,8-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 1203499-48-2
• MDL Number: MFCD13563080
• PubChem SID: 162055365
• PubChem CID: 46318176

CALCULATED PROPERTIES

• Acid pKa: 18.610685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3732812
• LogD (pH = 7.4): 1.3732817
• Log P: 1.3732817
• Molar Refractivity: 55.1719 cm^3
• Polarizability: 20.106995 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8N4

DETAILS

Sigma Aldrich - ADE000847

Other Notes
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