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

• ChemBase ID: 224671
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: n1c(nc2c(c1NCCO)cccc2)Nc1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OCCNc1nc(Nc2cccc(c2)C(=O)O)nc2c1cccc2.Cl
• InChI: InChI=1S/C17H16N4O3.ClH/c22-9-8-18-15-13-6-1-2-7-14(13)20-17(21-15)19-12-5-3-4-11(10-12)16(23)24;/h1-7,10,22H,8-9H2,(H,23,24)(H2,18,19,20,21);1H
• InChIKey: JCAMGPWXQLJAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280581
• PubChem CID: 52994349

CALCULATED PROPERTIES

• Acid pKa: 4.6589746
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.4890497
• LogD (pH = 7.4): -0.017108647
• Log P: 1.5716093
• Molar Refractivity: 91.2885 cm^3
• Polarizability: 34.53486 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