1,8-naphthyridine

• ChemBase ID: 16206
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: c1ccc2c(n1)nccc2
• Canonical SMILES: c1cnc2c(c1)cccn2
• InChI: InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H
• InChIKey: FLBAYUMRQUHISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-naphthyridine
• IUPAC Traditional name: 1,8-naphthyridine
• Synonyms: 1,8-Diazanaphthalene; [1,8]Naphthyridine; 1,8-NAPHTHYRIDINE

Database IDs

• CAS Number: 254-60-4
• MDL Number: MFCD00059751
• PubChem SID: 160979513
• PubChem CID: 136069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2382219
• LogD (pH = 7.4): 1.2382325
• Log P: 1.2382326
• Molar Refractivity: 39.3952 cm^3
• Polarizability: 15.40161 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99.8-99.9°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%