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CAS 1219804-76-8 3-(3,4-dichlorophenyl)-1-(trideuteriomethoxy)-1-(trideuteriomethyl)urea molecular structure lightbox
CAS RN: 1219804-76-8

3-(3,4-dichlorophenyl)-1-(trideuteriomethoxy)-1-(trideuteriomethyl)urea

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Batchno.20250924 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1219804-76-8
  • Purity/Analytical Methods: >99.0%
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1219804-76-8 / 3-(3,4-dichlorophenyl)-1-(trideuteriomethoxy)-1-(trideuteriomethyl)urea

Standard CAS: 1219804-76-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1219804-76-8
Multi CAS
No
Molecular Formula
C9H10Cl2N2O2
Molecular Weight
255.130000
Exact Mass
254.049593
SMILES
[2H]C([2H])([2H])N(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC([2H])([2H])[2H]
InChI
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/i1D3,2D3
InChIKey
XKJMBINCVNINCA-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.25
TPSA
41.57

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501

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