tert-butyl N-[4-methoxy-3-(prop-2-en-1-yl)pyridin-2-yl]carbamate

• ChemBase ID: 54443
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1cnc(c(c1OC)CC=C)NC(=O)OC(C)(C)C
• Canonical SMILES: C=CCc1c(nccc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-6-7-10-11(18-5)8-9-15-12(10)16-13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3,(H,15,16,17)
• InChIKey: KZGLXTDLGBAJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-methoxy-3-(prop-2-en-1-yl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-methoxy-3-(prop-2-en-1-yl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl (3-allyl-4-methoxypyridin-2-yl)carbamate; tert-Butyl (3-allyl-4-methoxypyridin-2-yl)-carbamate; tert-Butyl (3-allyl-4-methoxypyridin-2-yl)carbamate

Database IDs

• CAS Number: 1261365-49-4
• MDL Number: MFCD18374094
• PubChem SID: 162059206
• PubChem CID: 50989196

CALCULATED PROPERTIES

• Acid pKa: 12.753965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.098505
• LogD (pH = 7.4): 3.2004094
• Log P: 3.2018914
• Molar Refractivity: 75.2573 cm^3
• Polarizability: 28.331493 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H20N2O3

DETAILS

Sigma Aldrich - ADE000132

Other Notes
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