4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazine

• ChemBase ID: 75876
• Molecular Formular: C14H21BN2O3
• Molecular Mass: 276.13914
• Monoisotopic Mass: 276.16452294
• SMILES: O1c2c(ncc(c2)B2OC(C(O2)(C)C)(C)C)N(C)CC1
• Canonical SMILES: CN1CCOc2c1ncc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-8-11-12(16-9-10)17(5)6-7-18-11/h8-9H,6-7H2,1-5H3
• InChIKey: PDTRXHRSCGNYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
• IUPAC Traditional name: 4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H-pyrido[3,2-b][1,4]oxazine
• Synonyms: 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine; 4-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine; 2-(3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-boronic acid, pinacol ester 97%

Database IDs

• CAS Number: 910037-15-9
• MDL Number: MFCD09065020
• PubChem SID: 162040794
• PubChem CID: 24229653

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0205693
• LogD (pH = 7.4): 3.119574
• Log P: 3.121
• Molar Refractivity: 72.7925 cm^3
• Polarizability: 29.720543 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122.5-123.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 97%