tert-butyl N-[(3-fluoropyridin-2-yl)methyl]carbamate

• ChemBase ID: 65632
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: c1cnc(c(c1)F)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ncccc1F
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-7-9-8(12)5-4-6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: JKLFDXDBLLWDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-fluoropyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-fluoropyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl ((3-fluoropyridin-2-yl)methyl)carbamate; tert-butyl (3-fluoropyrid-2-yl)methylcarbamate

Database IDs

• CAS Number: 886851-28-1
• MDL Number: MFCD08690239
• PubChem SID: 162031371
• PubChem CID: 18525717

CALCULATED PROPERTIES

• Acid pKa: 12.900338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5975391
• LogD (pH = 7.4): 1.597611
• Log P: 1.5976131
• Molar Refractivity: 56.9417 cm^3
• Polarizability: 22.101837 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%