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CAS 3042-00-0 (2-BENZIMIDAZOLYLTHIO)ACETIC ACID molecular structure lightbox
CAS RN: 3042-00-0

(2-BENZIMIDAZOLYLTHIO)ACETIC ACID

  • Product code: SSC-134840
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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 3042-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3042-00-0 / 2-(1H-benzimidazol-2-ylsulfanyl)acetic acid

Standard CAS: 3042-00-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3042-00-0
Multi CAS
Yes
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
InChI
InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
UYNVBLJQBCTRKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.45
TPSA
65.98

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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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