4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 101103
• Molecular Formular: C15H22BNO3
• Molecular Mass: 275.15108
• Monoisotopic Mass: 275.16927397
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: CN1CCOc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-13(10-11)18-9-8-17(12)5/h6-7,10H,8-9H2,1-5H3
• InChIKey: QRAOZQGIUIDZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 519054-54-7
• MDL Number: MFCD04115377
• PubChem SID: 162087872
• PubChem CID: 2795301

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7342985
• LogD (pH = 7.4): 3.7343
• Log P: 3.7343
• Molar Refractivity: 74.6359 cm^3
• Polarizability: 30.609028 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%