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CAS 1016530-98-5 2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine molecular structure lightbox
CAS RN: 1016530-98-5

2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine

  • Product code: SSC-002491
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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 1016530-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1016530-98-5 / 2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine

2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine | DTXSID10640719 | RefChem:259033

Standard CAS: 1016530-98-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016530-98-5
Multi CAS
No
Molecular Formula
C6H4ClF3N2O
Molecular Weight
212.560000
Exact Mass
211.996425
SMILES
C1=C(N=C(C=N1)Cl)OCC(F)(F)F
InChI
InChI=1S/C6H4ClF3N2O/c7-4-1-11-2-5(12-4)13-3-6(8,9)10/h1-2H,3H2
InChIKey
UCAZQUDLXKULAG-UHFFFAOYSA-N
Synonyms
2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine DTXSID10640719 RefChem:259033 DTXCID70591470 857-190-0

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.59
TPSA
35.01

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
3
Consensus LogP
2.3
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly 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)
-2.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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