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CAS 588696-80-4 4H-Cyclohepta[b]thiophene-2-carboxylicacid,5,6,7,8-tetrahydro-,hydrazide(9CI) molecular structure lightbox
CAS RN: 588696-80-4

4H-Cyclohepta[b]thiophene-2-carboxylicacid,5,6,7,8-tetrahydro-,hydrazide(9CI)

  • Product code: SSC-167192
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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 588696-80-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

588696-80-4 / 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

Standard CAS: 588696-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
588696-80-4
Multi CAS
No
Molecular Formula
C10H14N2OS
Molecular Weight
210.300000
Exact Mass
210.082684
InChI
InChI=1S/C10H14N2OS/c11-12-10(13)9-6-7-4-2-1-3-5-8(7)14-9/h6H,1-5,11H2,(H,12,13)
InChIKey
APDQSPXWVVODJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.23
TPSA
55.12

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
2.2
Consensus LogP
1.75
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.85

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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