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

• ChemBase ID: 50525
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1cnc(c(c1Cl)CC=C)NC(=O)OC(C)(C)C
• Canonical SMILES: C=CCc1c(Cl)ccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-5-6-9-10(14)7-8-15-11(9)16-12(17)18-13(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,15,16,17)
• InChIKey: XUFVEJDQXVREQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-30-2
• MDL Number: MFCD13176625
• PubChem SID: 162055288
• PubChem CID: 46318090

CALCULATED PROPERTIES

• Acid pKa: 12.7723255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9632015
• LogD (pH = 7.4): 3.9636006
• Log P: 3.9636075
• Molar Refractivity: 73.5989 cm^3
• Polarizability: 27.703007 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17ClN2O2

DETAILS

Sigma Aldrich - ADE000672

Other Notes
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