6-chloro-2-(dimethylamino)-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 61675
• Molecular Formular: C11H9ClN4
• Molecular Mass: 232.66896
• Monoisotopic Mass: 232.05157399
• SMILES: n1c(c(C#N)cc2c1ncc(c2)Cl)N(C)C
• Canonical SMILES: N#Cc1cc2cc(Cl)cnc2nc1N(C)C
• InChI: InChI=1S/C11H9ClN4/c1-16(2)11-8(5-13)3-7-4-9(12)6-14-10(7)15-11/h3-4,6H,1-2H3
• InChIKey: SBYNOEBESMJGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(dimethylamino)-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2-(dimethylamino)-1,8-naphthyridine-3-carbonitrile
• Synonyms: 6-Chloro-2-(dimethylamino)-1,8-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD20232926
• PubChem SID: 162027416
• PubChem CID: 56773868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4008749
• LogD (pH = 7.4): 2.4008749
• Log P: 2.4008749
• Molar Refractivity: 64.6637 cm^3
• Polarizability: 23.916098 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%