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CAS 852702-51-3 1,3-Benzodioxol-5-amine, N-[4-(methylsulfonyl)-2-nitrophenyl]- molecular structure lightbox
CAS RN: 852702-51-3

1,3-Benzodioxol-5-amine, N-[4-(methylsulfonyl)-2-nitrophenyl]-

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 100mg Out of stock Inquiry
Batchno.20260608 1g In stock Shenzhen, Tianjin Inquiry
Batchno.20250713 250mg In stock Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS852702-51-3
  • Purity/Analytical Methods: >99.0%
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852702-51-3 / N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzodioxol-5-amine

Standard CAS: 852702-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852702-51-3
Multi CAS
No
Molecular Formula
C14H12N2O6S
Molecular Weight
336.320000
Exact Mass
336.041607
InChI
InChI=1S/C14H12N2O6S/c1-23(19,20)10-3-4-11(12(7-10)16(17)18)15-9-2-5-13-14(6-9)22-8-21-13/h2-7,15H,8H2,1H3
InChIKey
FUVYUOPHDIDJOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
82.05
TPSA
107.77

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-3.02

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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