3-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzoic acid hydrochloride

• ChemBase ID: 224851
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: n1c(nc2c(c1NCCCO)cccc2)Nc1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OCCCNc1nc(Nc2cccc(c2)C(=O)O)nc2c1cccc2.Cl
• InChI: InChI=1S/C18H18N4O3.ClH/c23-10-4-9-19-16-14-7-1-2-8-15(14)21-18(22-16)20-13-6-3-5-12(11-13)17(24)25;/h1-3,5-8,11,23H,4,9-10H2,(H,24,25)(H2,19,20,21,22);1H
• InChIKey: CXKQGCQKZKIEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzoic acid hydrochloride
• IUPAC Traditional name: 3-({4-[(3-hydroxypropyl)amino]quinazolin-2-yl}amino)benzoic acid hydrochloride

Database IDs

• PubChem SID: 164280761
• PubChem CID: 52994406

CALCULATED PROPERTIES

• Acid pKa: 4.6620183
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5405817
• LogD (pH = 7.4): 0.04339199
• Log P: 1.6184658
• Molar Refractivity: 96.1539 cm^3
• Polarizability: 36.375145 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds