3-[(quinazolin-4-yl)amino]propan-1-ol

• ChemBase ID: 284613
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c12c(ncnc1cccc2)NCCCO
• Canonical SMILES: OCCCNc1ncnc2c1cccc2
• InChI: InChI=1S/C11H13N3O/c15-7-3-6-12-11-9-4-1-2-5-10(9)13-8-14-11/h1-2,4-5,8,15H,3,6-7H2,(H,12,13,14)
• InChIKey: JCDBOMAKEXNUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(quinazolin-4-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(quinazolin-4-ylamino)propan-1-ol
• Synonyms: 3-[(quinazolin-4-yl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD03011503
• PubChem SID: 180670144
• PubChem CID: 18809502

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7725506
• LogD (pH = 7.4): 0.86090076
• Log P: 0.8621559
• Molar Refractivity: 60.4655 cm^3
• Polarizability: 23.336473 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.488

Product Information

• Purity: 95%