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CAS 1156508-87-0 1,3-BIS(4-NITROPHENYL)-UREA-D8 molecular structure lightbox
CAS RN: 1156508-87-0

1,3-BIS(4-NITROPHENYL)-UREA-D8

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  • Product code: starshine_CAS1156508-87-0
  • Purity/Analytical Methods: >99.0%
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1156508-87-0 / 1,3-bis(2,3,5,6-tetradeuterio-4-nitrophenyl)urea

RefChem:358410 | N,N'-Bis(4-nitrophenyl-2,3,5,6-d4)urea | 1,3-Bis(4-nitrophenyl)urea-d8

Standard CAS: 1156508-87-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1156508-87-0
Multi CAS
Yes
Molecular Formula
C13H10N4O5
Molecular Weight
310.290000
Exact Mass
310.115333
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)NC2=C(C(=C(C(=C2[2H])[2H])[N+](=O)[O-])[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKey
JEZZOKXIXNSKQD-PGRXLJNUSA-N
Synonyms
RefChem:358410 N,N'-Bis(4-nitrophenyl-2,3,5,6-d4)urea 1,3-Bis(4-nitrophenyl)urea-d8 4,4'-Dinitrocarbanilide-d8 1,3-BIS(4-NITROPHENYL)-UREA-D8

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.83
TPSA
127.41

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
2.1
Consensus LogP
2.68
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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