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CAS 252026-66-7 3-(4-NITROPHENOXY)-2-THIOPHENECARBOXYLIC ACID molecular structure lightbox
CAS RN: 252026-66-7

3-(4-NITROPHENOXY)-2-THIOPHENECARBOXYLIC ACID

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250217 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260407 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20260609 1g In stock Shanghai, Tianjin Inquiry
Batchno.20251008 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS252026-66-7
  • Purity/Analytical Methods: >99.0%
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252026-66-7 / 3-(4-nitrophenoxy)thiophene-2-carboxylic acid

Standard CAS: 252026-66-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252026-66-7
Multi CAS
No
Molecular Formula
C11H7NO5S
Molecular Weight
265.240000
Exact Mass
265.004494
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(SC=C2)C(=O)O
InChI
InChI=1S/C11H7NO5S/c13-11(14)10-9(5-6-18-10)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H,13,14)
InChIKey
BOSTZGBMJSOKIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.45
TPSA
89.67

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
2.8
Consensus LogP
2.91
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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
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
Yes
Synthetic Accessibility
1.5

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