2-[(quinazolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 284594
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c12c(ncnc1cccc2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1cccc2
• InChI: InChI=1S/C10H11N3O/c14-6-5-11-10-8-3-1-2-4-9(8)12-7-13-10/h1-4,7,14H,5-6H2,(H,11,12,13)
• InChIKey: CHGHRZZPHNOWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinazolin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(quinazolin-4-ylamino)ethanol
• Synonyms: 2-[(quinazolin-4-yl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD00994941
• PubChem SID: 180670125
• PubChem CID: 224589

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.80099577
• Log P: 0.8021962
• Molar Refractivity: 55.6001 cm^3
• Polarizability: 21.491528 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.585509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7161327

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%