4-chloro-1,6-naphthyridine

• ChemBase ID: 61743
• Molecular Formular: C8H5ClN2
• Molecular Mass: 164.5917
• Monoisotopic Mass: 164.01412585
• SMILES: c12c(ccnc1ccnc2)Cl
• Canonical SMILES: Clc1ccnc2c1cncc2
• InChI: InChI=1S/C8H5ClN2/c9-7-1-4-11-8-2-3-10-5-6(7)8/h1-5H
• InChIKey: GKEOOUFCVWEWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,6-naphthyridine
• IUPAC Traditional name: 4-chloro-1,6-naphthyridine
• Synonyms: 4-Chloro-1,6-naphthyridine

Database IDs

• CAS Number: 6861-84-3
• MDL Number: MFCD09881194
• PubChem SID: 162027484
• PubChem CID: 21766694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5169847
• LogD (pH = 7.4): 1.5172691
• Log P: 1.5172727
• Molar Refractivity: 42.6272 cm^3
• Polarizability: 17.924494 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 °C; 90°C
• Hydrophobicity(logP): 1.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%