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CAS 1016806-32-8 2-(3-fluoro-4-methoxyphenyl)oxirane molecular structure lightbox
CAS RN: 1016806-32-8

2-(3-fluoro-4-methoxyphenyl)oxirane

  • Product code: SSC-002575
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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: 0.25g
  • 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 1016806-32-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1016806-32-8 / 2-(3-fluoro-4-methoxyphenyl)oxirane

2-(3-fluoro-4-methoxyphenyl)oxirane | SCHEMBL1445498 | GFIMPLNCBXJOJS-UHFFFAOYSA-N

Standard CAS: 1016806-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016806-32-8
Multi CAS
No
Molecular Formula
C9H9FO2
Molecular Weight
168.160000
Exact Mass
168.058658
SMILES
COC1=C(C=C(C=C1)C2CO2)F
InChI
InChI=1S/C9H9FO2/c1-11-8-3-2-6(4-7(8)10)9-5-12-9/h2-4,9H,5H2,1H3
InChIKey
GFIMPLNCBXJOJS-UHFFFAOYSA-N
Synonyms
2-(3-fluoro-4-methoxyphenyl)oxirane SCHEMBL1445498 GFIMPLNCBXJOJS-UHFFFAOYSA-N RQB80632 MFCD09937964

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.65
TPSA
21.76

LogP / Solubility

WLOGP
1.91
MLOGP
1.67
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.39

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
2

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