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CAS 136337-67-2 3-(2,6-DIISOPROPYL-4-PHENOXYPHENYL)-1-TERT-BUTYLUREA molecular structure lightbox
CAS RN: 136337-67-2

3-(2,6-DIISOPROPYL-4-PHENOXYPHENYL)-1-TERT-BUTYLUREA

  • Product code: SSC-045263
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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 136337-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

136337-67-2 / 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea

Standard CAS: 136337-67-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
136337-67-2
Multi CAS
No
Molecular Formula
C23H32N2O2
Molecular Weight
368.500000
Exact Mass
368.246378
SMILES
CC(C)C1=CC(=CC(=C1NC(=O)NC(C)(C)C)C(C)C)OC2=CC=CC=C2
InChI
InChI=1S/C23H32N2O2/c1-15(2)19-13-18(27-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(26)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,26)
InChIKey
WLIVADBOJWNAPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
113.04
TPSA
50.36

LogP / Solubility

WLOGP
6.65
MLOGP
5.87
XLogP3
5.4
Consensus LogP
5.97
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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