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

• ChemBase ID: 193782
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: c1(c2c(ncn1)cccc2)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C15H11N3O2/c19-15(20)10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)
• InChIKey: SGTLIIKTRIMNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02322970
• PubChem SID: 164249692
• PubChem CID: 693080

CALCULATED PROPERTIES

• Acid pKa: 4.7087445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1675656
• LogD (pH = 7.4): 0.40389445
• Log P: 2.7317362
• Molar Refractivity: 74.8564 cm^3
• Polarizability: 29.099655 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 345 - 347°C
• Hydrophobicity(logP): 3.648

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds