2-({4-[(3-ethynylphenyl)amino]-7-(2-hydroxyethoxy)quinazolin-6-yl}oxy)ethan-1-ol hydrochloride

• ChemBase ID: 167239
• Molecular Formular: C20H20ClN3O4
• Molecular Mass: 401.8435
• Monoisotopic Mass: 401.11423382
• SMILES: c1c(c(cc2c1c(ncn2)Nc1cc(ccc1)C#C)OCCO)OCCO.Cl
• Canonical SMILES: OCCOc1cc2c(ncnc2cc1OCCO)Nc1cccc(c1)C#C.Cl
• InChI: InChI=1S/C20H19N3O4.ClH/c1-2-14-4-3-5-15(10-14)23-20-16-11-18(26-8-6-24)19(27-9-7-25)12-17(16)21-13-22-20;/h1,3-5,10-13,24-25H,6-9H2,(H,21,22,23);1H
• InChIKey: CUXTVYBENQCZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3-ethynylphenyl)amino]-7-(2-hydroxyethoxy)quinazolin-6-yl}oxy)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-({4-[(3-ethynylphenyl)amino]-7-(2-hydroxyethoxy)quinazolin-6-yl}oxy)ethanol hydrochloride
• Synonyms: 2,2’-[[4-[(3-Ethynylphenyl)amino]-6,7-quinazolinediyl]bis(oxy)]bis-ethanol Monohydrochloride; Didesmethyl Erlotinib Hydrochloride Salt

Database IDs

• CAS Number: 183320-12-9
• PubChem SID: 162261372
• PubChem CID: 18925039

CALCULATED PROPERTIES

• Acid pKa: 14.781674
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8653709
• LogD (pH = 7.4): 1.9140757
• Log P: 1.9147346
• Molar Refractivity: 98.2835 cm^3
• Polarizability: 39.306507 Å^3
• Polar Surface Area: 96.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: >240°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D441105

A metabolite of Erlotinib (E625000).