3-hydroxy-2-[(quinazolin-4-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 10901
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: c1(NC(C(=O)O)CO)c2c(ncn1)cccc2.Cl
• Canonical SMILES: OCC(C(=O)O)Nc1ncnc2c1cccc2.Cl
• InChI: InChI=1S/C11H11N3O3.ClH/c15-5-9(11(16)17)14-10-7-3-1-2-4-8(7)12-6-13-10;/h1-4,6,9,15H,5H2,(H,16,17)(H,12,13,14);1H
• InChIKey: MOXWZYFMQXUVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(quinazolin-4-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid hydrochloride
• Synonyms: 3-Hydroxy-2-(quinazolin-4-ylamino)propionic acid hydrochloride

Database IDs

• MDL Number: MFCD01909994
• PubChem SID: 160974208
• PubChem CID: 2789317

CALCULATED PROPERTIES

• Acid pKa: 3.5243297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3718623
• LogD (pH = 7.4): -2.8051386
• Log P: -0.8077147
• Molar Refractivity: 61.43 cm^3
• Polarizability: 23.854565 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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