tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 32469
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(cncc(c1CC=C)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: C=CCc1c(cncc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-6-7-10-11(8-15-9-12(10)18-5)16-13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3,(H,16,17)
• InChIKey: UAKZRZZYGKNUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate
• Synonyms: tert-Butyl 4-allyl-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-allyl-5-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 1045859-16-2
• MDL Number: MFCD11052854
• PubChem SID: 160995776
• PubChem CID: 45361749

CALCULATED PROPERTIES

• Acid pKa: 12.098214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5985348
• LogD (pH = 7.4): 2.6073122
• Log P: 2.607434
• Molar Refractivity: 74.9438 cm^3
• Polarizability: 28.331837 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 - ADE000472

Other Notes
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