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CAS 93-21-0 (2-NAPHTHYLTHIO)ACETIC ACID molecular structure lightbox
CAS RN: 93-21-0

(2-NAPHTHYLTHIO)ACETIC ACID

  • Product code: SSC-206977
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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 93-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

93-21-0 / 2-naphthalen-2-ylsulfanylacetic acid

Standard CAS: 93-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93-21-0
Multi CAS
Yes
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
InChI
InChI=1S/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
InChIKey
VMZMOCBDKZHRGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.31
TPSA
37.3

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.3
Consensus LogP
2.99
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

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

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