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CAS 1216001-04-5 [1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methanol molecular structure lightbox
CAS RN: 1216001-04-5

[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methanol

  • Product code: SSC-024161
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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 1216001-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1216001-04-5 / [1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol

Standard CAS: 1216001-04-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1216001-04-5
Multi CAS
No
Molecular Formula
C6H7F3N2O
Molecular Weight
180.130000
Exact Mass
180.051047
SMILES
C1=C(C=NN1CC(F)(F)F)CO
InChI
InChI=1S/C6H7F3N2O/c7-6(8,9)4-11-2-5(3-12)1-10-11/h1-2,12H,3-4H2
InChIKey
UJYFXPDZQGCXPH-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
34.2
TPSA
38.05

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-3.15

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
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] H313 (100%): May be harmful in contact with skin [Warning Acute toxicity, dermal] H320 (100%): Causes eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P301+P317, P302+P317, P305+P351+P338, and P337+P317

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