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CAS 874302-03-1 1-(3-Fluorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea molecular structure lightbox
CAS RN: 874302-03-1

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

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251201 1g In stock Shanghai Inquiry
Batchno.20250730 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260506 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS874302-03-1
  • Purity/Analytical Methods: >99.0%
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874302-03-1 / 1-(3-fluorophenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 874302-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874302-03-1
Multi CAS
No
Molecular Formula
BC19FH22N2O3
Molecular Weight
356.200000
Exact Mass
356.170751
InChI
InChI=1S/C19H22BFN2O3/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
BZCPINMTXBDIEP-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
101.2
TPSA
59.59

LogP / Solubility

WLOGP
3.77
MLOGP
3.34
XLogP3
3.77
Consensus LogP
3.63
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-2.22

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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