tert-butyl N-(6-chloro-4-fluoropyridin-3-yl)carbamate

• ChemBase ID: 51775
• Molecular Formular: C10H12ClFN2O2
• Molecular Mass: 246.6658832
• Monoisotopic Mass: 246.05713353
• SMILES: C(=O)(Nc1c(cc(nc1)Cl)F)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cnc(cc1F)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12ClFN2O2/c1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h4-5H,1-3H3,(H,14,15)
• InChIKey: VSLBSALXDNHUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-chloro-4-fluoropyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-chloro-4-fluoropyridin-3-yl)carbamate
• Synonyms: tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate; tert-Butyl N-(6-chloro-4-fluoro-3-pyridinyl)-carbamate

Database IDs

• CAS Number: 915307-78-7
• MDL Number: MFCD07368891
• PubChem SID: 162056538
• PubChem CID: 44754870

CALCULATED PROPERTIES

• Acid pKa: 11.58683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6334565
• LogD (pH = 7.4): 2.6334314
• Log P: 2.6334584
• Molar Refractivity: 60.2758 cm^3
• Polarizability: 22.280985 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%