5-bromo-3-(difluoromethoxy)pyridin-2-amine

• ChemBase ID: 287788
• Molecular Formular: C6H5BrF2N2O
• Molecular Mass: 239.0175064
• Monoisotopic Mass: 237.95533123
• SMILES: FC(F)Oc1cc(Br)cnc1N
• Canonical SMILES: FC(Oc1cc(Br)cnc1N)F
• InChI: InChI=1S/C6H5BrF2N2O/c7-3-1-4(12-6(8)9)5(10)11-2-3/h1-2,6H,(H2,10,11)
• InChIKey: KSCDCUDCOXNYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(difluoromethoxy)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-(difluoromethoxy)pyridin-2-amine
• Synonyms: 5-Bromo-3-(difluoromethoxy)pyridin-2-amine

Database IDs

• CAS Number: 947249-13-0
• MDL Number: MFCD12405789
• PubChem SID: 180673319
• PubChem CID: 42609056

CALCULATED PROPERTIES

• Acid pKa: 19.780048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0168753
• LogD (pH = 7.4): 2.058387
• Log P: 2.0589445
• Molar Refractivity: 43.0099 cm^3
• Polarizability: 15.925092 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%