tert-butyl N-(3,5-difluoropyridin-4-yl)carbamate

• ChemBase ID: 65732
• Molecular Formular: C10H12F2N2O2
• Molecular Mass: 230.2112864
• Monoisotopic Mass: 230.08668407
• SMILES: c1(cncc(c1NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(Nc1c(F)cncc1F)OC(C)(C)C
• InChI: InChI=1S/C10H12F2N2O2/c1-10(2,3)16-9(15)14-8-6(11)4-13-5-7(8)12/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: GNWNEMPHMVGLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,5-difluoropyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,5-difluoropyridin-4-yl)carbamate
• Synonyms: tert-Butyl 3,5-difluoropyridin-4-ylcarbamate

Database IDs

• MDL Number: MFCD22199252
• PubChem SID: 162031471
• PubChem CID: 56973354

CALCULATED PROPERTIES

• Acid pKa: 11.221493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9519327
• LogD (pH = 7.4): 1.9518762
• Log P: 1.9519384
• Molar Refractivity: 54.6261 cm^3
• Polarizability: 20.072323 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%