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CAS 874302-01-9 1-(3-Chlorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea molecular structure lightbox
CAS RN: 874302-01-9

1-(3-Chlorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS874302-01-9
  • Purity/Analytical Methods: >99.0%
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874302-01-9 / 1-(3-chlorophenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 874302-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874302-01-9
Multi CAS
No
Molecular Formula
C19H22BCLN2O3
Molecular Weight
372.700000
Exact Mass
372.141200
InChI
InChI=1S/C19H22BClN2O3/c1-18(2)19(3,4)26-20(25-18)13-7-5-9-15(11-13)22-17(24)23-16-10-6-8-14(21)12-16/h5-12H,1-4H3,(H2,22,23,24)
InChIKey
BYTJDHICJTWRAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.25
TPSA
59.59

LogP / Solubility

WLOGP
4.28
MLOGP
3.79
XLogP3
4.28
Consensus LogP
4.12
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

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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