tert-butyl N-(4-methylpyridin-2-yl)carbamate

• ChemBase ID: 23760
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1cnc(cc1C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nccc(c1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-5-6-12-9(7-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: SABMAMDNSRZJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-methylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl (4-methylpyridin-2-yl)carbamate; tert-Butyl (4-methylpyridin-2-yl)carbamate; 2-(Boc-amino)-4-methylpyridine; (4-Methyl-pyridin-2-yl)-carbamic acid tert-butyl ester; tert-Butyl (4-methylpyridin-2-yl)carbamate; tert-butyl 4-methylpyridin-2-ylcarbamate

Database IDs

• CAS Number: 90101-20-5
• MDL Number: MFCD07776933
• PubChem SID: 160987067
• PubChem CID: 11063648

CALCULATED PROPERTIES

• Acid pKa: 12.910966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7401495
• LogD (pH = 7.4): 2.7739623
• Log P: 2.7744133
• Molar Refractivity: 59.548 cm^3
• Polarizability: 22.296911 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - ADE000386

Other Notes
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