7-(tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

• ChemBase ID: 288135
• Molecular Formular: C15H18BNO2
• Molecular Mass: 255.11992
• Monoisotopic Mass: 255.14305922
• SMILES: CC1(C)C(C)(C)OB(c2cc3c(cc2)ccnc3)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)cncc2
• InChI: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-6-5-11-7-8-17-10-12(11)9-13/h5-10H,1-4H3
• InChIKey: SIHZUSQPCJZIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• IUPAC Traditional name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• Synonyms: 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

Database IDs

• CAS Number: 1082947-07-6
• MDL Number: MFCD08234617
• PubChem SID: 180673666
• PubChem CID: 25104972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.532793
• LogD (pH = 7.4): 3.5899103
• Log P: 3.5907
• Molar Refractivity: 70.0064 cm^3
• Polarizability: 30.661669 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%