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Molecule
4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indazole
CAS: 885618-33-7 · C13H17BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 885618-33-7
- Molecular Formula
- C13H17BN2O2
- Molecular Mass
- 244.10299999999998 g/mol
Identifiers
CAS Registry Number
885618-33-7
SMILES
CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C
InChI Key
YRPXZCWDXBNPBD-UHFFFAOYSA-N
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h5-8H,1-4H3,(H,15,16)
Names and Synonyms
- 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Indazole Systematic Name
- 1H-Indazole, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole Synonym
- 1H-Indazole-4-boronic acid pinacol ester Synonym
- Indazole-4-boronic acid pinacol ester Synonym
- 1H-Indazol-4-ylboronic Acid Pinacol Ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N1=CC=2C(=CC=CC2B3OC(C)(C)C(O3)(C)C)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h5-8H,1-4H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YRPXZCWDXBNPBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole | CAS Common Chemistry |
| Molecular Mass | 244.10299999999998 g/mol | RDKit |
| 244.138308184 g/mol | RDKit | |
| 244.103 g/mol | RDKit | |
| 245.109 g/mol | chempirical lib | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.14 Ų | RDKit |
| 42.82 Ų | chempirical lib | |
| LogP | 1.8620999999999999 | RDKit |
| 1.8621 | RDKit | |
| Molar Refractivity | 71.80970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| Exact Mass | 244.10 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 244.10 g/mol. Edit any field — others recompute live.
