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CAS 113260-74-5 N,NBIS(4-ISOPROPYLPHENYL) UREA molecular structure lightbox
CAS RN: 113260-74-5

N,NBIS(4-ISOPROPYLPHENYL) UREA

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Batchno.20250808 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS113260-74-5
  • Purity/Analytical Methods: >99.0%
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113260-74-5 / 1,3-bis(4-propan-2-ylphenyl)urea

1,3-BIS-(4-ISOPROPYL-PHENYL)-UREA | RefChem:414065 | 682-956-4

Standard CAS: 113260-74-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113260-74-5
Multi CAS
No
Molecular Formula
C19H24N2O
Molecular Weight
296.400000
Exact Mass
296.188863
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C19H24N2O/c1-13(2)15-5-9-17(10-6-15)20-19(22)21-18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3,(H2,20,21,22)
InChIKey
LCLLZMJXQLZVHB-UHFFFAOYSA-N
Synonyms
1,3-BIS-(4-ISOPROPYL-PHENYL)-UREA RefChem:414065 682-956-4 Urea, N,N'-bis[4-(1-methylethyl)phenyl]- 1,3-bis(4-propan-2-ylphenyl)urea

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
93.7
TPSA
41.13

LogP / Solubility

WLOGP
5.58
MLOGP
4.92
XLogP3
5.3
Consensus LogP
5.27
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.57

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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