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CAS 871332-87-5 3-(T-BUTYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-87-5

3-(T-BUTYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS871332-87-5
  • Purity/Analytical Methods: >99.0%
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871332-87-5 / [3-(tert-butylcarbamoyl)-5-nitrophenyl]boronic acid

Standard CAS: 871332-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871332-87-5
Multi CAS
No
Molecular Formula
BC11H15N2O5
Molecular Weight
266.060000
Exact Mass
266.107402
InChI
InChI=1S/C11H15BN2O5/c1-11(2,3)13-10(15)7-4-8(12(16)17)6-9(5-7)14(18)19/h4-6,16-17H,1-3H3,(H,13,15)
InChIKey
OUMNTSXALLQRLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.14
TPSA
112.7

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.17
XLogP3
-0.2
Consensus LogP
-0.19
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-4.48

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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