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CAS 850568-11-5 (3-CHLORO-4-ETHOXYCARBONYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 850568-11-5

(3-CHLORO-4-ETHOXYCARBONYL)BENZENEBORONIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250107 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS850568-11-5
  • Purity/Analytical Methods: >99.0%
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850568-11-5 / (3-chloro-4-ethoxycarbonylphenyl)boronic acid

Standard CAS: 850568-11-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-11-5
Multi CAS
Yes
Molecular Formula
C9H10BCLO4
Molecular Weight
228.440000
Exact Mass
228.036067
InChI
InChI=1S/C9H10BClO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
InChIKey
TXLCHOOKBILYOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.23
TPSA
66.76

LogP / Solubility

WLOGP
0.2
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.19
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97

Drug-likeness / Medicinal Chemistry

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

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