2-[(quinazolin-4-yl)amino]butanedioic acid hydrochloride

• ChemBase ID: 189693
• Molecular Formular: C12H12ClN3O4
• Molecular Mass: 297.69438
• Monoisotopic Mass: 297.05163356
• SMILES: c1(c2c(ncn1)cccc2)NC(CC(=O)O)C(=O)O.Cl
• Canonical SMILES: OC(=O)CC(C(=O)O)Nc1ncnc2c1cccc2.Cl
• InChI: InChI=1S/C12H11N3O4.ClH/c16-10(17)5-9(12(18)19)15-11-7-3-1-2-4-8(7)13-6-14-11;/h1-4,6,9H,5H2,(H,16,17)(H,18,19)(H,13,14,15);1H
• InChIKey: VNWZWGNYOAZGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinazolin-4-yl)amino]butanedioic acid hydrochloride
• IUPAC Traditional name: 2-(quinazolin-4-ylamino)butanedioic acid hydrochloride

Database IDs

• PubChem SID: 164245603
• PubChem CID: 2789313

CALCULATED PROPERTIES

• Acid pKa: 3.45558
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.503968
• LogD (pH = 7.4): -4.58241
• Log P: -0.48042035
• Molar Refractivity: 65.9217 cm^3
• Polarizability: 25.625803 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds