5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 87335
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: B1(c2ccc3c(c2)cn[nH]3)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h5-8H,1-4H3,(H,15,16)
• InChIKey: SAGPUUKLGWNGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 1H-Indazole-5-boronic acid, pinacol ester; 1H-Indazole-5-boronic acid pinacol ester; INDAZOLE-5-BORONIC ACID PINACOL ESTER; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲唑; 1H-吲唑-5-硼酸频哪醇酯

Database IDs

• CAS Number: 862723-42-0
• MDL Number: MFCD07367523
• PubChem SID: 162074441
• PubChem CID: 17750469

CALCULATED PROPERTIES

• Log P: 3.3224
• Molar Refractivity: 65.7282 cm^3
• Polarizability: 28.329151 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.122487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3223915
• LogD (pH = 7.4): 3.3223197

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C13H17BN2O2

DETAILS

Sigma Aldrich - 692727

Packaging
1, 5 g in glass bottle