tert-butyl N-(pyridin-3-yl)carbamate

• ChemBase ID: 144619
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: CC(C)(C)OC(=O)Nc1cccnc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccnc1
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
• InChIKey: WKHGDPZRLXDVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyridin-3-yl)carbamate
• Synonyms: 3-(Boc-amino)pyridine; 3-(BOC-AMINO)PYRIDINE; 3-(Boc-氨基)吡啶

Database IDs

• CAS Number: 56700-70-0
• MDL Number: MFCD02179231
• PubChem SID: 24884110; 162238831
• PubChem CID: 10932321

CALCULATED PROPERTIES

• Acid pKa: 12.325201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6436477
• LogD (pH = 7.4): 1.666232
• Log P: 1.6665345
• Molar Refractivity: 54.1933 cm^3
• Polarizability: 20.533497 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - 655503

Packaging
1, 10 g in glass bottle