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CAS 845808-92-6 (3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-4-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 845808-92-6

(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-4-YL)-ACETIC ACID

  • Product code: SSC-192123
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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 845808-92-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

845808-92-6 / 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid

Standard CAS: 845808-92-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
845808-92-6
Multi CAS
Yes
Molecular Formula
C6H8N2O3
Molecular Weight
156.140000
Exact Mass
156.053492
InChI
InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)
InChIKey
NFGYDEGDXANEHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
37.49
TPSA
85.95

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.32
XLogP3
-0.4
Consensus LogP
-0.36
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

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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