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CAS 690-76-6 Propanoic acid, 3-amino-3-thioxo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 690-76-6

Propanoic acid, 3-amino-3-thioxo-, 1,1-dimethylethyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-178633
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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: ＞97%
  • 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 690-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

690-76-6 / tert-butyl 3-amino-3-sulfanylidenepropanoate

Standard CAS: 690-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690-76-6
Multi CAS
No
Molecular Formula
C7H13NO2S
Molecular Weight
175.250000
Exact Mass
175.066700
InChI
InChI=1S/C7H13NO2S/c1-7(2,3)10-6(9)4-5(8)11/h4H2,1-3H3,(H2,8,11)
InChIKey
MRXPDEOWDKBHHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.25
TPSA
52.32

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
0.7
Consensus LogP
0.86
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-3.08

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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