methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate hydrochloride

• ChemBase ID: 224674
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: n1c(nc2c(c1N)cccc2)Nc1cc(C(=O)OC)ccc1.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)Nc1nc(N)c2c(n1)cccc2.Cl
• InChI: InChI=1S/C16H14N4O2.ClH/c1-22-15(21)10-5-4-6-11(9-10)18-16-19-13-8-3-2-7-12(13)14(17)20-16;/h2-9H,1H3,(H3,17,18,19,20);1H
• InChIKey: YSFRTMPRPYVRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate hydrochloride
• IUPAC Traditional name: methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate hydrochloride

Database IDs

• PubChem SID: 164280584
• PubChem CID: 52994350

CALCULATED PROPERTIES

• Acid pKa: 12.90053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.964886
• LogD (pH = 7.4): 3.3060005
• Log P: 3.3127828
• Molar Refractivity: 84.2719 cm^3
• Polarizability: 32.327583 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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