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CAS 393085-45-5 2-AMINO-4-(METHYLSULFONYL)BENZOICACID molecular structure lightbox
CAS RN: 393085-45-5

2-AMINO-4-(METHYLSULFONYL)BENZOICACID

  • Product code: SSC-147000
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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: 5g
  • 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 393085-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

393085-45-5 / 2-amino-4-methylsulfonylbenzoic acid

Standard CAS: 393085-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
393085-45-5
Multi CAS
No
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey
KFOGGDGNOLZBNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.92
TPSA
97.46

LogP / Solubility

WLOGP
0.37
MLOGP
0.33
XLogP3
1.3
Consensus LogP
0.67
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.77

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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