hydrogen N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine chloride

• ChemBase ID: 293774
• Molecular Formular: C22H23ClN3O4-
• Molecular Mass: 428.88872
• Monoisotopic Mass: 428.13770891
• SMILES: c1c(OCCOC)c(cc2ncnc(c12)Nc1cc(ccc1)C#C)OCCOC.[Cl-]
• Canonical SMILES: COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C.[Cl-]
• InChI: InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H/p-1
• InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine chloride
• IUPAC Traditional name: hydrogen erlotinib chloride
• Synonyms: N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride; Erlotinib hydrochloride

Database IDs

• CAS Number: 183319-69-9
• MDL Number: MFCD07781272
• PubChem SID: 180679305
• PubChem CID: 44263854

CALCULATED PROPERTIES

• Acid pKa: 16.143808
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1516304
• LogD (pH = 7.4): 3.2003288
• Log P: 3.2009876
• Molar Refractivity: 107.7859 cm^3
• Polarizability: 43.13458 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%