tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate

• ChemBase ID: 65534
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1cnc2c(c1NC(=O)OC(C)(C)C)OCCO2
• Canonical SMILES: O=C(Nc1ccnc2c1OCCO2)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-4-5-13-10-9(8)16-6-7-17-10/h4-5H,6-7H2,1-3H3,(H,13,14,15)
• InChIKey: VFEUNDNJZYOFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate
• Synonyms: tert-Butyl (2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-8-yl)carbamate; tert-Butyl (2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)carbamate

Database IDs

• MDL Number: MFCD20486998
• PubChem SID: 162031273
• PubChem CID: 71299059

CALCULATED PROPERTIES

• Acid pKa: 11.9368305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7733518
• LogD (pH = 7.4): 1.7741029
• Log P: 1.7741246
• Molar Refractivity: 65.4642 cm^3
• Polarizability: 24.910353 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