7-chloro-2-phenyl-1,8-naphthyridin-4-ol

• ChemBase ID: 155779
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1ccc(cc1)c1cc(c2ccc(nc2n1)Cl)O
• Canonical SMILES: Clc1ccc2c(n1)nc(cc2O)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
• InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-phenyl-1,8-naphthyridin-4-ol
• IUPAC Traditional name: 7-chloro-2-phenyl-1,8-naphthyridin-4-ol
• Synonyms: 7-Chloro-4-hydroxy-2-phenyl-1,8-naphthyridine

Database IDs

• MDL Number: MFCD03452891
• PubChem SID: 24278326; 162249917
• PubChem CID: 6105572

CALCULATED PROPERTIES

• Acid pKa: 9.10392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7918587
• LogD (pH = 7.4): 3.7836287
• Log P: 3.7919648
• Molar Refractivity: 72.0064 cm^3
• Polarizability: 28.880226 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble6 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADORA1(134), ADORA2A(135)rat ... Adora3(25370)

Product Information

• Empirical Formula (Hill Notation): C14H9N2OCl

DETAILS

Sigma Aldrich - C5982

Biochem/physiol Actions
A1 adenosine receptor antagonist.
Packaging
Store tightly sealed.