1,6-naphthyridine

• ChemBase ID: 19115
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: n1cccc2cnccc12
• Canonical SMILES: c1cnc2c(c1)cncc2
• InChI: InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H
• InChIKey: VSOSXKMEQPYESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridine
• IUPAC Traditional name: 1,6-naphthyridine
• Synonyms: [1,6]Naphthyridine; 1,6-Diazanaphthalene; 1,6-Naphthyridine; [1,6]Naphthyridine

Database IDs

• CAS Number: 253-72-5
• MDL Number: MFCD00059750
• PubChem SID: 160982422
• PubChem CID: 67488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9118741
• LogD (pH = 7.4): 0.913211
• Log P: 0.91322803
• Molar Refractivity: 37.8224 cm^3
• Polarizability: 16.109169 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C; 35°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2

DETAILS

Sigma Aldrich - ADE000839

Other Notes
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