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CAS 2070896-38-5 2,2,2-Trifluoro-1-(2-oxazolyl)-1,1-ethanediol molecular structure lightbox
CAS RN: 2070896-38-5

2,2,2-Trifluoro-1-(2-oxazolyl)-1,1-ethanediol

  • Product code: SSC-097484
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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: 6
  • 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 2070896-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Beijing Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g -- 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry

2070896-38-5 / 2,2,2-trifluoro-1-(1,3-oxazol-2-yl)ethane-1,1-diol

Standard CAS: 2070896-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070896-38-5
Multi CAS
No
Molecular Formula
C5H4F3NO3
Molecular Weight
183.090000
Exact Mass
183.014327
SMILES
C1=COC(=N1)C(C(F)(F)F)(O)O
InChI
InChI=1S/C5H4F3NO3/c6-5(7,8)4(10,11)3-9-1-2-12-3/h1-2,10-11H
InChIKey
RPWGKZOWPYVNRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
28.67
TPSA
66.49

LogP / Solubility

WLOGP
0.37
MLOGP
0.33
XLogP3
-0.1
Consensus LogP
0.2
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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