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CAS 138564-59-7 5-Methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile molecular structure lightbox
CAS RN: 138564-59-7

5-Methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile

  • Product code: SSC-048535
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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: 100g
  • Available purity: ＞97%
  • 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 138564-59-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

138564-59-7 / 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

Standard CAS: 138564-59-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138564-59-7
Multi CAS
No
Molecular Formula
C12H9N3O2S
Molecular Weight
259.290000
Exact Mass
259.041548
SMILES
CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C#N
InChI
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
InChIKey
NPXUFPFFHANGDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.15
TPSA
78.96

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
4
Consensus LogP
3.58
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

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)
Environmental Hazard Irritant
Signal
Warning
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (95.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (97.6%): 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 P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501

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