6-[(quinazolin-4-yl)amino]hexanoic acid hydrochloride

• ChemBase ID: 189609
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: c12c(ncnc1cccc2)NCCCCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCCCNc1ncnc2c1cccc2.Cl
• InChI: InChI=1S/C14H17N3O2.ClH/c18-13(19)8-2-1-5-9-15-14-11-6-3-4-7-12(11)16-10-17-14;/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,19)(H,15,16,17);1H
• InChIKey: UYCMRNQEXIIXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(quinazolin-4-yl)amino]hexanoic acid hydrochloride
• IUPAC Traditional name: 6-(quinazolin-4-ylamino)hexanoic acid hydrochloride

Database IDs

• PubChem SID: 164245519
• PubChem CID: 2789312

CALCULATED PROPERTIES

• Acid pKa: 4.137978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0601598
• LogD (pH = 7.4): -0.5799581
• Log P: 1.3515884
• Molar Refractivity: 74.0488 cm^3
• Polarizability: 28.74168 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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