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CAS 956508-33-1 2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid(SALTDATA: 0.6H2O) molecular structure lightbox
CAS RN: 956508-33-1

2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid(SALTDATA: 0.6H2O)

  • Product code: SSC-211190
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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 956508-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

956508-33-1 / 2-(3,5-dimethylpyrazol-1-yl)propanoic acid

Standard CAS: 956508-33-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
956508-33-1
Multi CAS
Yes
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
InChI
InChI=1S/C8H12N2O2/c1-5-4-6(2)10(9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)
InChIKey
VLJUREBBXZBMFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.05
TPSA
55.12

LogP / Solubility

WLOGP
1.15
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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