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CAS 90402-62-3 1-(3-METHYLPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 90402-62-3

1-(3-METHYLPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-202911
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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 90402-62-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

90402-62-3 / (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoic acid

Standard CAS: 90402-62-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90402-62-3
Multi CAS
Yes
Molecular Formula
C9H10N2O4
Molecular Weight
210.190000
Exact Mass
210.064057
InChI
InChI=1S/C9H10N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h3-5H,1-2H3,(H,12,13)/b4-3+
InChIKey
BXDMLLVPFRNSLE-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.59
TPSA
81.3

LogP / Solubility

WLOGP
-0.82
MLOGP
-0.72
XLogP3
-0.6
Consensus LogP
-0.71
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.58

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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