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CAS 1006328-54-6 2-(3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1006328-54-6

2-(3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID

  • Product code: SSC-001240
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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 1006328-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1006328-54-6 / 2-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid | 2-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid | RefChem:455032

Standard CAS: 1006328-54-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006328-54-6
Multi CAS
No
Molecular Formula
C7H7F3N2O2
Molecular Weight
208.140000
Exact Mass
208.045962
SMILES
CC(C(=O)O)N1C=CC(=N1)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c1-4(6(13)14)12-3-2-5(11-12)7(8,9)10/h2-4H,1H3,(H,13,14)
InChIKey
ZCDVKVBJBHRXQO-UHFFFAOYSA-N
Synonyms
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid 2-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid RefChem:455032 985-891-2 2-(3-Trifluoromethyl-pyrazol-1-yl)-propionic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.58
TPSA
55.12

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-2.89

Drug-likeness / Medicinal Chemistry

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

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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