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CAS 850589-48-9 3-CHLORO-4-(N,N-DIETHYLCARBAMOYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850589-48-9

3-CHLORO-4-(N,N-DIETHYLCARBAMOYL)PHENYLBORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS850589-48-9
  • Purity/Analytical Methods: >99.0%
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850589-48-9 / [3-chloro-4-(diethylcarbamoyl)phenyl]boronic acid

Standard CAS: 850589-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850589-48-9
Multi CAS
Yes
Molecular Formula
C11H15BCLNO3
Molecular Weight
255.510000
Exact Mass
255.083351
InChI
InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)9-6-5-8(12(16)17)7-10(9)13/h5-7,16-17H,3-4H2,1-2H3
InChIKey
CRFVBNBIELTWGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.53
TPSA
60.77

LogP / Solubility

WLOGP
0.5
MLOGP
0.45
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.92

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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