1-(5-chloro-2-methoxyphenyl)-3-(2-methylquinolin-4-yl)urea

• ChemBase ID: 153950
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: Cc1cc(c2ccccc2n1)NC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)Nc1cc(C)nc2c1cccc2)Cl
• InChI: InChI=1S/C18H16ClN3O2/c1-11-9-15(13-5-3-4-6-14(13)20-11)21-18(23)22-16-10-12(19)7-8-17(16)24-2/h3-10H,1-2H3,(H2,20,21,22,23)
• InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-3-(2-methylquinolin-4-yl)urea
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-3-(2-methylquinolin-4-yl)urea
• Synonyms: PQ401; IGF-1R Inhibitor II; N-(5-Chloro-2-methoxyphenyl)-N′-(2-methylquinolin-4-yl)urea; PQ 401

Database IDs

• CAS Number: 196868-63-0
• MDL Number: MFCD00160558
• PubChem SID: 24724567; 162248089
• PubChem CID: 9549305

CALCULATED PROPERTIES

• Acid pKa: 10.530809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5260303
• LogD (pH = 7.4): 3.847512
• Log P: 3.8540535
• Molar Refractivity: 95.8336 cm^3
• Polarizability: 36.835026 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: <2 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: IGF-1R

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C18H16ClN3O2

DETAILS

Sigma Aldrich - P0113

Biochem/physiol Actions
PQ401 is an insulin growth factor-1 receptor (IGF-1R) inhibitor.