2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 307763
• Molecular Formular: C6H7ClFN3O
• Molecular Mass: 191.5906832
• Monoisotopic Mass: 191.02616776
• SMILES: n1c(c(cnc1Cl)F)NCCO
• Canonical SMILES: OCCNc1nc(Cl)ncc1F
• InChI: InChI=1S/C6H7ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h3,12H,1-2H2,(H,9,10,11)
• InChIKey: ZFTMHCZTPRPUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol
• Synonyms: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol

Database IDs

• CAS Number: 16255-90-6
• MDL Number: MFCD02629720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47810858
• LogD (pH = 7.4): 0.47812122
• Log P: 0.47812137
• Molar Refractivity: 45.2369 cm^3
• Polarizability: 15.884851 Å^3
• Polar Surface Area: 58.04 Å^2