tert-butyl N-{7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate

• ChemBase ID: 65539
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: c1(cnc2c(c1NC(=O)OC(C)(C)C)OCCO2)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C12H15ClN2O4/c1-12(2,3)19-11(16)15-8-7(13)6-14-10-9(8)17-4-5-18-10/h6H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: XDUSKFWLFOPENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}carbamate
• Synonyms: tert-Butyl (7-chloro-2,3-dihydro-[1,4]-dioxino[2,3-b]pyridin-8-yl)carbamate; tert-Butyl (7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)carbamate

Database IDs

• MDL Number: MFCD20487100
• PubChem SID: 162031278
• PubChem CID: 71299064

CALCULATED PROPERTIES

• Acid pKa: 11.555465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3781555
• LogD (pH = 7.4): 2.3781402
• Log P: 2.3781693
• Molar Refractivity: 70.269 cm^3
• Polarizability: 26.876116 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