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

• ChemBase ID: 252789
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(c2c(nc1Cl)cccc2)NCCO
• Canonical SMILES: OCCNc1nc(Cl)nc2c1cccc2
• InChI: InChI=1S/C10H10ClN3O/c11-10-13-8-4-2-1-3-7(8)9(14-10)12-5-6-15/h1-4,15H,5-6H2,(H,12,13,14)
• InChIKey: VZTMYLWJKCAXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134517-34-3
• MDL Number: MFCD08514094
• PubChem SID: 164308699
• PubChem CID: 16227428

CALCULATED PROPERTIES

• Acid pKa: 15.585047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7105434
• LogD (pH = 7.4): 1.710744
• Log P: 1.7107465
• Molar Refractivity: 61.0987 cm^3
• Polarizability: 23.47993 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%