4,6-dichloro-1,7-naphthyridine-3-carbonitrile

• ChemBase ID: 63522
• Molecular Formular: C9H3Cl2N3
• Molecular Mass: 224.04622
• Monoisotopic Mass: 222.97040247
• SMILES: Clc1ncc2ncc(C#N)c(Cl)c2c1
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(nc2)Cl
• InChI: InChI=1S/C9H3Cl2N3/c10-8-1-6-7(4-14-8)13-3-5(2-12)9(6)11/h1,3-4H
• InChIKey: OKYQWZDOLIYAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,7-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dichloro-1,7-naphthyridine-3-carbonitrile
• Synonyms: 4,6-Dichloro-1,7-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 305371-45-3
• MDL Number: MFCD17016099
• PubChem SID: 162029261
• PubChem CID: 18548961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1975906
• LogD (pH = 7.4): 2.1975908
• Log P: 2.1975908
• Molar Refractivity: 54.2149 cm^3
• Polarizability: 21.725649 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: >95%