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CAS 70013-40-0 1-[5-(2-NITROPHENYL)THIEN-2-YL]ETHANONE molecular structure lightbox
CAS RN: 70013-40-0

1-[5-(2-NITROPHENYL)THIEN-2-YL]ETHANONE

  • Product code: SSC-179798
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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 70013-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

70013-40-0 / 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone

Standard CAS: 70013-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70013-40-0
Multi CAS
No
Molecular Formula
C12H9NO3S
Molecular Weight
247.270000
Exact Mass
247.030314
InChI
InChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKey
LOTZHTNRBWCOJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
66.41
TPSA
60.21

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.1
Consensus LogP
3.25
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

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

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