2-[(quinazolin-4-yl)amino]pentanoic acid

• ChemBase ID: 312003
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c2c(ncn1)cccc2)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C13H15N3O2/c1-2-5-11(13(17)18)16-12-9-6-3-4-7-10(9)14-8-15-12/h3-4,6-8,11H,2,5H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: QNGCVTKJHOBMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinazolin-4-yl)amino]pentanoic acid
• IUPAC Traditional name: 2-(quinazolin-4-ylamino)pentanoic acid
• Synonyms: N-4-quinazolinylnorvaline

Database IDs

• CAS Number: 1008675-41-9
• MDL Number: MFCD04064782

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9263846
• LogD (pH = 7.4): -0.6419801
• Log P: 1.3780262
• Molar Refractivity: 69.0113 cm^3
• Polarizability: 26.899435 Å^3
• Polar Surface Area: 75.11 Å^2