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CAS 17526-94-2 3,3′-(4-METHYL-1,3-PHENYLENE) BIS (1,1-DIMETHYLUREA) molecular structure lightbox
CAS RN: 17526-94-2

3,3′-(4-METHYL-1,3-PHENYLENE) BIS (1,1-DIMETHYLUREA)

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  • Product code: starshine_CAS17526-94-2
  • Purity/Analytical Methods: >99.0%
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17526-94-2 / 3-[3-(dimethylcarbamoylamino)-4-methylphenyl]-1,1-dimethylurea

Standard CAS: 17526-94-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17526-94-2
Multi CAS
No
Molecular Formula
C13H20N4O2
Molecular Weight
264.320000
Exact Mass
264.158626
SMILES
CC1=C(C=C(C=C1)NC(=O)N(C)C)NC(=O)N(C)C
InChI
InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)
InChIKey
KDQTUCKOAOGTLT-UHFFFAOYSA-N

Physical Properties

Physical Description
Water or Solvent Wet Solid; Dry Powder Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.59
TPSA
64.68

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1
Consensus LogP
1.7
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 69 of 71 companies (only 2.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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