tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate

• ChemBase ID: 54440
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(cnc2c(c1)OCCO2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc2c(c1)OCCO2
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-6-9-10(13-7-8)17-5-4-16-9/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: TZAOPISIPNHPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}carbamate
• Synonyms: tert-Butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate; tert-Butyl (2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-7-yl)carbamate; tert-Butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)carbamate

Database IDs

• MDL Number: MFCD18374087
• PubChem SID: 162059203
• PubChem CID: 50986469

CALCULATED PROPERTIES

• Acid pKa: 12.423773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7740514
• LogD (pH = 7.4): 1.7741197
• Log P: 1.7741246
• Molar Refractivity: 65.4642 cm^3
• Polarizability: 24.909895 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16N2O4

DETAILS

Sigma Aldrich - ADE000040

Other Notes
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