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CAS 777880-70-3 Benzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-, hydrazide (9CI) molecular structure lightbox
CAS RN: 777880-70-3

Benzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-, hydrazide (9CI)

  • Product code: SSC-187290
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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 777880-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

777880-70-3 / 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

Standard CAS: 777880-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
777880-70-3
Multi CAS
No
Molecular Formula
C10H14N2OS
Molecular Weight
210.300000
Exact Mass
210.082684
InChI
InChI=1S/C10H14N2OS/c1-6-2-3-8-7(4-6)5-9(14-8)10(13)12-11/h5-6H,2-4,11H2,1H3,(H,12,13)
InChIKey
OXNMMXRMVHHCBQ-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
57.16
TPSA
55.12

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.9
Consensus LogP
1.56
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.95

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
2

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