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CAS 13201-86-0 1,3-bis(2-nitrophenyl)urea molecular structure lightbox
CAS RN: 13201-86-0

1,3-bis(2-nitrophenyl)urea

  • Product code: SSC-039069
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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 13201-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13201-86-0 / 1,3-bis(2-nitrophenyl)urea

Standard CAS: 13201-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13201-86-0
Multi CAS
No
Molecular Formula
C13H10N4O5
Molecular Weight
302.240000
Exact Mass
302.065119
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O5/c18-13(14-9-5-1-3-7-11(9)16(19)20)15-10-6-2-4-8-12(10)17(21)22/h1-8H,(H2,14,15,18)
InChIKey
QZLBMMPGNZXIAO-UHFFFAOYSA-N

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
2.8
Consensus LogP
2.91
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

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