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CAS 1022931-45-8 1,4,6,7-TETRAHYDRO-3-(TRIFLUOROMETHYL)PYRANO-[4,3-C]-PYRAZOLE molecular structure lightbox
CAS RN: 1022931-45-8

1,4,6,7-TETRAHYDRO-3-(TRIFLUOROMETHYL)PYRANO-[4,3-C]-PYRAZOLE

  • Product code: SSC-003561
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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: ＞97%
  • 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 1022931-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1022931-45-8 / 3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-(TRIFLUOROMETHYL)-1H,4H,6H,7H-PYRANO[4,3-C]PYRAZOLE | 3-(trifluoromethyl)-1H,4H,6H,7H-pyrano(4,3-c)pyrazole | RefChem:496325

Standard CAS: 1022931-45-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022931-45-8
Multi CAS
No
Molecular Formula
C7H7F3N2O
Molecular Weight
192.140000
Exact Mass
192.051047
SMILES
C1COCC2=C1NN=C2C(F)(F)F
InChI
InChI=1S/C7H7F3N2O/c8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h1-3H2,(H,11,12)
InChIKey
AWSUGGOWOZTHGT-UHFFFAOYSA-N
Synonyms
3-(TRIFLUOROMETHYL)-1H,4H,6H,7H-PYRANO[4,3-C]PYRAZOLE 3-(trifluoromethyl)-1H,4H,6H,7H-pyrano(4,3-c)pyrazole RefChem:496325 890-746-0 3-(Trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.95
TPSA
37.91

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
0.9
Consensus LogP
1.24
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.83

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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