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CAS 439579-12-1 5-mercapto-2-methoxy-4-methylbenzoic acid molecular structure lightbox
CAS RN: 439579-12-1

5-mercapto-2-methoxy-4-methylbenzoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-152013
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 439579-12-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 5 In Stock Shenzhen Inquiry

439579-12-1 / 2-methoxy-4-methyl-5-sulfanylbenzoic acid

Standard CAS: 439579-12-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439579-12-1
Multi CAS
Yes
Molecular Formula
C9H10O3S
Molecular Weight
198.240000
Exact Mass
198.035065
InChI
InChI=1S/C9H10O3S/c1-5-3-7(12-2)6(9(10)11)4-8(5)13/h3-4,13H,1-2H3,(H,10,11)
InChIKey
XNKVDVNVKYMYFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.94
TPSA
46.53

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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