3-[(quinazolin-4-yl)amino]benzoic acid

• ChemBase ID: 191035
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: c1(c2c(ncn1)cccc2)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C15H11N3O2/c19-15(20)10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)
• InChIKey: IASGTMKCYAFHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(quinazolin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(quinazolin-4-ylamino)benzoic acid

Database IDs

• PubChem SID: 164246945
• PubChem CID: 693081

CALCULATED PROPERTIES

• Acid pKa: 4.8151827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2780266
• LogD (pH = 7.4): 0.5141189
• Log P: 2.7507303
• Molar Refractivity: 74.8564 cm^3
• Polarizability: 29.100277 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds