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CAS 796967-18-5 Urea, N-(2-fluoro-5-Methylphenyl)-N’-[4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborola n-2-yl)phenyl]- molecular structure lightbox
CAS RN: 796967-18-5

Urea, N-(2-fluoro-5-Methylphenyl)-N’-[4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborola n-2-yl)phenyl]-

  • Product code: SSC-188811
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 796967-18-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

796967-18-5 / 1-(2-fluoro-5-methylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 796967-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796967-18-5
Multi CAS
No
Molecular Formula
BC20FH24N2O3
Molecular Weight
370.200000
Exact Mass
370.186401
InChI
InChI=1S/C20H24BFN2O3/c1-13-6-11-16(22)17(12-13)24-18(25)23-15-9-7-14(8-10-15)21-26-19(2,3)20(4,5)27-21/h6-12H,1-5H3,(H2,23,24,25)
InChIKey
UXOFPHPAEAVMKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
105.94
TPSA
59.59

LogP / Solubility

WLOGP
4.08
MLOGP
3.61
XLogP3
4.08
Consensus LogP
3.92
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
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)
-2.08

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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