tert-butyl N-(4,6-dimethylpyridin-2-yl)carbamate

• ChemBase ID: 136618
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: Cc1cc(nc(c1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C12H18N2O2/c1-8-6-9(2)13-10(7-8)14-11(15)16-12(3,4)5/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: VTOQKBTVQSCALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4,6-dimethylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4,6-dimethylpyridin-2-yl)carbamate
• Synonyms: (4,6-Dimethyl-2-pyridinyl)carbamic acid tert-butyl ester; tert-Butyl (4,6-dimethyl-2-pyridinyl)carbamate; 2-(Boc-amino)-4,6-dimethylpyridine

Database IDs

• CAS Number: 848472-36-6
• MDL Number: MFCD11976394
• PubChem SID: 162230888
• PubChem CID: 54577218

CALCULATED PROPERTIES

• Acid pKa: 12.920158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7433646
• LogD (pH = 7.4): 2.9032974
• Log P: 2.9057837
• Molar Refractivity: 64.1395 cm^3
• Polarizability: 24.059763 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18N2O2

DETAILS

Sigma Aldrich - 748145

包装
1 g in glass bottle