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

• ChemBase ID: 142378
• Molecular Formular: C15H18BNO2
• Molecular Mass: 255.11992
• Monoisotopic Mass: 255.14305922
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cncc2c1cccc2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc2c1cccc2
• InChI: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-10-17-9-11-7-5-6-8-12(11)13/h5-10H,1-4H3
• InChIKey: LOMKRPABAXIQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline; 4-Isoquinolineboronic acid pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ISOQUINOLINE; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)异喹啉; 4-异喹啉硼酸频哪醇酯

Database IDs

• CAS Number: 685103-98-4
• MDL Number: MFCD05663891
• PubChem SID: 162236608; 24883610
• PubChem CID: 2760594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5713043
• LogD (pH = 7.4): 3.5904493
• Log P: 3.5907
• Molar Refractivity: 70.0064 cm^3
• Polarizability: 30.666101 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C15H18BNO2

DETAILS

Sigma Aldrich - 648795

Packaging
1, 5 g in glass bottle