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CAS 180741-46-2 3-(5-METHYL-PYRAZOL-1-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 180741-46-2

3-(5-METHYL-PYRAZOL-1-YL)-PROPIONIC ACID

  • Product code: SSC-081944
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180741-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry

180741-46-2 / 3-(5-methylpyrazol-1-yl)propanoic acid

Standard CAS: 180741-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180741-46-2
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
SMILES
CC1=CC=NN1CCC(=O)O
InChI
InChI=1S/C7H10N2O2/c1-6-2-4-8-9(6)5-3-7(10)11/h2,4H,3,5H2,1H3,(H,10,11)
InChIKey
AVWPEIKOPXXROD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.22
TPSA
55.12

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.1
Consensus LogP
0.45
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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