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CAS 957198-19-5 [4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-carbamic acid 4-nitrophenyl ester molecular structure lightbox
CAS RN: 957198-19-5

[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-carbamic acid 4-nitrophenyl ester

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Batchno.20250209 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS957198-19-5
  • Purity/Analytical Methods: >99.0%
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957198-19-5 / (4-nitrophenyl) N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

Standard CAS: 957198-19-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957198-19-5
Multi CAS
No
Molecular Formula
BC19H21N2O6
Molecular Weight
384.200000
Exact Mass
384.149267
InChI
InChI=1S/C19H21BN2O6/c1-18(2)19(3,4)28-20(27-18)13-5-7-14(8-6-13)21-17(23)26-16-11-9-15(10-12-16)22(24)25/h5-12H,1-4H3,(H,21,23)
InChIKey
RHABNVLSYBCQCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.9
TPSA
99.93

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58

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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