2,6-dichloro-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 61645
• Molecular Formular: C9H3Cl2N3
• Molecular Mass: 224.04622
• Monoisotopic Mass: 222.97040247
• SMILES: n1c(c(C#N)cc2c1ncc(c2)Cl)Cl
• Canonical SMILES: N#Cc1cc2cc(Cl)cnc2nc1Cl
• InChI: InChI=1S/C9H3Cl2N3/c10-7-2-5-1-6(3-12)8(11)14-9(5)13-4-7/h1-2,4H
• InChIKey: XYYJEGZQLWIEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dichloro-1,8-naphthyridine-3-carbonitrile
• Synonyms: 2,6-Dichloro-1,8-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD19982797
• PubChem SID: 162027386
• PubChem CID: 56773855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5225954
• LogD (pH = 7.4): 2.5225954
• Log P: 2.5225954
• Molar Refractivity: 55.7877 cm^3
• Polarizability: 21.087015 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 300 °C; 290-300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%