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

• ChemBase ID: 224842
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: n1c(nc2c(c1NCCO)cccc2)Nc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OCCNc1nc(Nc2ccc(cc2)C(=O)O)nc2c1cccc2.Cl
• InChI: InChI=1S/C17H16N4O3.ClH/c22-10-9-18-15-13-3-1-2-4-14(13)20-17(21-15)19-12-7-5-11(6-8-12)16(23)24;/h1-8,22H,9-10H2,(H,23,24)(H2,18,19,20,21);1H
• InChIKey: HTCJIKYVEAXTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280752
• PubChem CID: 52994404

CALCULATED PROPERTIES

• Acid pKa: 4.5141463
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3604772
• LogD (pH = 7.4): -0.14395225
• Log P: 1.471899
• Molar Refractivity: 91.2885 cm^3
• Polarizability: 34.534283 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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