N-{4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl}benzamide hydrochloride

• ChemBase ID: 153827
• Molecular Formular: C23H21ClN4O3
• Molecular Mass: 436.89084
• Monoisotopic Mass: 436.13021823
• SMILES: COc1cc2c(cc1OC)ncnc2Nc1ccc(cc1)NC(=O)c1ccccc1.Cl
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)NC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C23H20N4O3.ClH/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15;/h3-14H,1-2H3,(H,27,28)(H,24,25,26);1H
• InChIKey: OQCLKJREASBKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl}benzamide hydrochloride
• IUPAC Traditional name: N-{4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl}benzamide hydrochloride
• Synonyms: Aurora Kinase Inhibitor II; 4-(4′-Benzamidoanilino)-6,7-dimethoxyquinazoline hydrochloride; N-[4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenyl]benzamide hydrochloride; 4-(4′-Benzamidoanilino)-6,7-dimethoxyquinazoline 盐酸盐; N-[4-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenyl]benzamide 盐酸盐

Database IDs

• CAS Number: 179247-42-8
• MDL Number: MFCD09265252
• PubChem SID: 162247966; 24724466
• PubChem CID: 16078968

CALCULATED PROPERTIES

• Acid pKa: 12.41361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1820087
• LogD (pH = 7.4): 4.2352595
• Log P: 4.235988
• Molar Refractivity: 116.0601 cm^3
• Polarizability: 44.42062 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~2.4 mg/mL (with warming up to 60°C for 1 minute); H2O: <2 mg/mL
• Apperance: yellow solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H20N4O3 · HCl

DETAILS

Sigma Aldrich - D6068

Biochem/physiol Actions
Aurora Kinase Inhibitor