4-(dimethylamino)quinazoline-7-carboxylic acid

• ChemBase ID: 284926
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c12c(ncnc1cc(C(=O)O)cc2)N(C)C
• Canonical SMILES: CN(c1ncnc2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C11H11N3O2/c1-14(2)10-8-4-3-7(11(15)16)5-9(8)12-6-13-10/h3-6H,1-2H3,(H,15,16)
• InChIKey: RADJKASGVMAYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)quinazoline-7-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)quinazoline-7-carboxylic acid
• Synonyms: 4-(dimethylamino)quinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD11057764
• PubChem SID: 180670457
• PubChem CID: 1414103

CALCULATED PROPERTIES

• Acid pKa: 3.7825992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02556266
• LogD (pH = 7.4): -1.524619
• Log P: 1.4980061
• Molar Refractivity: 60.7988 cm^3
• Polarizability: 23.195082 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 323 - 325°C
• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%