4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline

• ChemBase ID: 91490
• Molecular Formular: C14H16BNO2
• Molecular Mass: 241.09334
• Monoisotopic Mass: 241.12740916
• SMILES: n1cc(c2c(c1)cccc2)B1OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1cncc2c1cccc2
• InChI: InChI=1S/C14H16BNO2/c1-14(2)9-17-15(18-10-14)13-8-16-7-11-5-3-4-6-12(11)13/h3-8H,9-10H2,1-2H3
• InChIKey: AQEZCUCPPAKCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline
• Synonyms: Isoquinoline-4-boronic acid, 2,2-dimethylpropane-1,3-diol cyclic ester; Isoquinoline-4-boronic acid 2,2-dimethylpropanediol-1,3 cyclic ester

Database IDs

• CAS Number: 844891-01-6
• MDL Number: MFCD06659058
• PubChem SID: 162078189
• PubChem CID: 2795158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7485216
• LogD (pH = 7.4): 3.7678468
• Log P: 3.7681
• Molar Refractivity: 65.5171 cm^3
• Polarizability: 28.819403 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%