2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid

• ChemBase ID: 153670
• Molecular Formular: C23H18N2O3
• Molecular Mass: 370.40062
• Monoisotopic Mass: 370.13174245
• SMILES: c1ccc2c(c1)ccc(n2)COc1cccc(c1)Nc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)
• InChIKey: LMPZHLXYBWGGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid
• Synonyms: 2-[[3-(2-Quinolinylmethoxy)phenyl]amino]-benzoic acid; QMPB; SR 2640

Database IDs

• MDL Number: MFCD00870197
• PubChem SID: 162247809; 24278799
• PubChem CID: 128355

CALCULATED PROPERTIES

• Acid pKa: 3.9521701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.544069
• LogD (pH = 7.4): 2.9498997
• Log P: 5.7495155
• Molar Refractivity: 106.2753 cm^3
• Polarizability: 42.12752 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble50 mg/mL
• Apperance: yellow, powder with a tan cast 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYSLTR1(10800)

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C23H18N2O3

DETAILS

Sigma Aldrich - S7690

Biochem/physiol Actions
Subtype specific CysLT1 receptor antagonist.