2-[(6-methylquinazolin-4-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 12790
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: c1(ccc2c(c1)c(ncn2)NC(CC)C(=O)O)C.Cl
• Canonical SMILES: CCC(C(=O)O)Nc1ncnc2c1cc(C)cc2.Cl
• InChI: InChI=1S/C13H15N3O2.ClH/c1-3-10(13(17)18)16-12-9-6-8(2)4-5-11(9)14-7-15-12;/h4-7,10H,3H2,1-2H3,(H,17,18)(H,14,15,16);1H
• InChIKey: JLXZHZLLEKGGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylquinazolin-4-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 2-[(6-methylquinazolin-4-yl)amino]butanoic acid hydrochloride
• Synonyms: 2-(6-Methyl-quinazolin-4-ylamino)-butyric acid hydrochloride

Database IDs

• CAS Number: 438581-54-5
• MDL Number: MFCD02166765
• PubChem SID: 160976097
• PubChem CID: 18590542

CALCULATED PROPERTIES

• Acid pKa: 3.848136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98640853
• LogD (pH = 7.4): -0.5598642
• Log P: 1.3462615
• Molar Refractivity: 69.4515 cm^3
• Polarizability: 26.820768 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false