tert-butyl N-(3-methylpyridin-2-yl)carbamate

• ChemBase ID: 142339
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: Cc1cccnc1NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1C
• InChI: InChI=1S/C11H16N2O2/c1-8-6-5-7-12-9(8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: MJPLUXLNYQHWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-methylpyridin-2-yl)carbamate
• Synonyms: 2-(N-Boc-Amino)-3-methylpyridine; 2-(Boc-amino)-3-methylpyridine; 2-(BOC-AMINO)-3-METHYLPYRIDINE; 2-(Boc-氨基)-3-甲基吡啶

Database IDs

• CAS Number: 138343-75-6
• MDL Number: MFCD03425358
• PubChem SID: 162236569; 24883302
• PubChem CID: 11745848

CALCULATED PROPERTIES

• Acid pKa: 12.966759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7561886
• LogD (pH = 7.4): 2.7741778
• Log P: 2.7744133
• Molar Refractivity: 59.548 cm^3
• Polarizability: 22.298973 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 643920

Packaging
5, 25 g in glass bottle