6-chloro-2-hydroxy-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 61636
• Molecular Formular: C9H4ClN3O
• Molecular Mass: 205.60056
• Monoisotopic Mass: 205.00428944
• SMILES: n1c(c(C#N)cc2c1ncc(c2)Cl)O
• Canonical SMILES: N#Cc1cc2cc(Cl)cnc2nc1O
• InChI: InChI=1S/C9H4ClN3O/c10-7-2-5-1-6(3-11)9(14)13-8(5)12-4-7/h1-2,4H,(H,12,13,14)
• InChIKey: QVGFIQQYPNCDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982796
• PubChem SID: 162027377
• PubChem CID: 56773850

CALCULATED PROPERTIES

• Acid pKa: 8.689448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9889894
• LogD (pH = 7.4): 1.9678614
• Log P: 1.9892657
• Molar Refractivity: 52.216 cm^3
• Polarizability: 19.735207 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: (dec); Decomp/reacts before melting °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%