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CAS 80866-96-2 2,6-dichloro-4-mesylaniline molecular structure lightbox
CAS RN: 80866-96-2

2,6-dichloro-4-mesylaniline

  • Product code: SSC-189502
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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 80866-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

80866-96-2 / 2,6-dichloro-4-methylsulfonylaniline

Standard CAS: 80866-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80866-96-2
Multi CAS
No
Molecular Formula
C7H7CL2NO2S
Molecular Weight
240.110000
Exact Mass
238.957455
InChI
InChI=1S/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
InChIKey
JMVVMLXAGZVYMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.98
TPSA
60.16

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

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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