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

• ChemBase ID: 16205
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: c1cnc2c(c1)cc(c(n2)N)C#N
• Canonical SMILES: N#Cc1cc2cccnc2nc1N
• InChI: InChI=1S/C9H6N4/c10-5-7-4-6-2-1-3-12-9(6)13-8(7)11/h1-4H,(H2,11,12,13)
• InChIKey: OAKUSQCSHYQNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15935-95-2
• MDL Number: MFCD06659014
• PubChem SID: 160979512
• PubChem CID: 12333600

CALCULATED PROPERTIES

• Acid pKa: 18.60048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8598602
• LogD (pH = 7.4): 0.85986036
• Log P: 0.85986036
• Molar Refractivity: 50.1307 cm^3
• Polarizability: 18.343323 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%; 98%
• Empirical Formula (Hill Notation): C9H6N4

DETAILS

Sigma Aldrich - ADE000830

Other Notes
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