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CAS 72145-01-8 3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 72145-01-8

3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PROPANOIC ACID

  • Product code: SSC-181698
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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 72145-01-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

72145-01-8 / 3-(3,5-dimethylpyrazol-1-yl)propanoic acid

Standard CAS: 72145-01-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72145-01-8
Multi CAS
Yes
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
InChI
InChI=1S/C8H12N2O2/c1-6-5-7(2)10(9-6)4-3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
PKTDVEIIOHCFMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.95
TPSA
55.12

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.05

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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