tert-butyl N-(6-methylpyridin-2-yl)carbamate

• ChemBase ID: 77410
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: n1c(cccc1C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(n1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-6-5-7-9(12-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: XSVAARVWQDEAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-methylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl (6-methylpyridin-2-yl)carbamate; 2-Amino-6-picoline; 2-BOC protected; 2-Amino-6-methylpyridine, 2-BOC protected 97%; (6-Methyl-2-pyridinyl)carbamic acid tert-butyl ester; (tert-Butoxy)-N-[6-methyl-(2-pyridinyl)]carboxamide; tert-Butyl (6-methyl-2-pyridinyl)carbamate; 2-(Boc-amino)-6-methylpyridine; 2-(Boc-amino)-6-picoline; tert-Butyl (6-methylpyridin-2-yl)carbamate; (6-METHYL-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 90101-22-7; 205676-84-2
• MDL Number: MFCD07776935
• PubChem SID: 162042283
• PubChem CID: 11367776

CALCULATED PROPERTIES

• Acid pKa: 12.917708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.361098
• LogD (pH = 7.4): 2.3919528
• Log P: 2.3923624
• Molar Refractivity: 59.0983 cm^3
• Polarizability: 22.298666 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C; 63-64°C; 64-69 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 748269

包装
1 g in glass bottle