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CAS 854405-75-7 1-Methyl-1,4,5,6-tetrahydro-cyclopentapyrazole-3-carboxylic acid molecular structure lightbox
CAS RN: 854405-75-7

1-Methyl-1,4,5,6-tetrahydro-cyclopentapyrazole-3-carboxylic acid

  • Product code: SSC-193828
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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: 0.25g
  • 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 854405-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

854405-75-7 / 1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

Standard CAS: 854405-75-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854405-75-7
Multi CAS
Yes
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
InChI
InChI=1S/C8H10N2O2/c1-10-6-4-2-3-5(6)7(9-10)8(11)12/h2-4H2,1H3,(H,11,12)
InChIKey
VJHXHXGIWYIILZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.19
TPSA
55.12

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.8
Consensus LogP
0.65
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-3.3

Drug-likeness / Medicinal Chemistry

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

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