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CAS 871332-82-0 3-(DIETHYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-82-0

3-(DIETHYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS871332-82-0
  • Purity/Analytical Methods: >99.0%
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871332-82-0 / [3-(diethylcarbamoyl)-5-nitrophenyl]boronic acid

Standard CAS: 871332-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871332-82-0
Multi CAS
No
Molecular Formula
BC11H15N2O5
Molecular Weight
266.060000
Exact Mass
266.107402
InChI
InChI=1S/C11H15BN2O5/c1-3-13(4-2)11(15)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,3-4H2,1-2H3
InChIKey
BSSTYJYXCIVGHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
70.17
TPSA
103.91

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
-0.24
Consensus LogP
-0.23
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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