1,5-naphthyridine-3-carbonitrile

• ChemBase ID: 54521
• Molecular Formular: C9H5N3
• Molecular Mass: 155.1561
• Monoisotopic Mass: 155.04834718
• SMILES: c1c(cc2c(n1)cccn2)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H5N3/c10-5-7-4-9-8(12-6-7)2-1-3-11-9/h1-4,6H
• InChIKey: HVWXIFKFFMJTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 1,5-naphthyridine-3-carbonitrile
• Synonyms: 1,5-Naphthyridine-3-carbonitrile; 1,5-Naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 1142927-37-4
• MDL Number: MFCD18374128
• PubChem SID: 162059284
• PubChem CID: 50989495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1551726
• LogD (pH = 7.4): 1.1551745
• Log P: 1.1551746
• Molar Refractivity: 43.172 cm^3
• Polarizability: 17.904505 Å^3
• Polar Surface Area: 49.57 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): C9H5N3

DETAILS

Sigma Aldrich - ADE000881

Other Notes
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