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CAS 3406-75-5 2-[(4-NITROPHENYL)SULFANYL]ACETIC ACID molecular structure lightbox
CAS RN: 3406-75-5

2-[(4-NITROPHENYL)SULFANYL]ACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260405 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3406-75-5
  • Purity/Analytical Methods: >99.0%
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3406-75-5 / 2-(4-nitrophenyl)sulfanylacetic acid

Standard CAS: 3406-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3406-75-5
Multi CAS
No
Molecular Formula
C8H7NO4S
Molecular Weight
213.210000
Exact Mass
213.009579
InChI
InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
AMSJBNMFXXARTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.46
TPSA
80.44

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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

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