![CAS 1254765-89-3 Carbonic acid, 4-nitrophenyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254765-89-3.gif)
CAS RN: 1254765-89-3
Carbonic acid, 4-nitrophenyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl ester
- Product code: SSC-030210
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1254765-89-3 / (4-nitrophenyl) [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbonate
Basic Information
CAS
1254765-89-3
Multi CAS
No
Molecular Formula
C20H22BNO7
Molecular Weight
399.200000
Exact Mass
399.148932
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)COC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H22BNO7/c1-19(2)20(3,4)29-21(28-19)15-7-5-14(6-8-15)13-26-18(23)27-17-11-9-16(10-12-17)22(24)25/h5-12H,13H2,1-4H3
InChIKey
OIWFKCRIFFJJMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
106.07
TPSA
97.13
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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