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Crisaborole
CAS: 906673-24-3 | C14H10BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
906673-24-3
Molecular Formula:
C14H10BNO3
Molecular Mass:
251.05 g/mol
Names and Synonyms:
Crisaborole
Benzonitrile, 4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-
4-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzonitrile
AN 2728
Crisaborole
4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile
Eucrisa
Staquis
Identifiers:
SMILES:
N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChI:
InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.05 g/mol | CAS Common Chemistry |
| 251.04999999999998 g/mol | RDKit | |
| 251.07537358 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC2=CC=C3B(O)OCC3=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=USZAGAREISWJDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Crisaborole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.480000000000004 Ų | RDKit |
| LogP | 1.5682799999999997 | RDKit |
| Molar Refractivity | 70.06880000000002 | RDKit |
