![CAS 2096333-96-7 2-[2-(Bromomethyl)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096333-96-7.png)
CAS RN: 2096333-96-7
2-[2-(Bromomethyl)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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- Product code: starshine_CAS2096333-96-7
- Purity/Analytical Methods: >99.0%
2096333-96-7 / 2-[2-(bromomethyl)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2096333-96-7
Multi CAS
No
Molecular Formula
C13H17BBrNO4
Molecular Weight
342.000000
Exact Mass
341.043400
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)[N+](=O)[O-])CBr
InChI
InChI=1S/C13H17BBrNO4/c1-12(2)13(3,4)20-14(19-12)11-7-10(16(17)18)6-5-9(11)8-15/h5-7H,8H2,1-4H3
InChIKey
QXAHEYUNZWPODZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.44
TPSA
61.6
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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