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CAS 162825-77-6 (S)-oxiran-2-ylmethylpivalate molecular structure lightbox
CAS RN: 162825-77-6

(S)-oxiran-2-ylmethylpivalate

  • Product code: SSC-070237
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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 162825-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

162825-77-6 / [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate

Standard CAS: 162825-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162825-77-6
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CC(C)(C)C(=O)OC[C@@H]1CO1
InChI
InChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKey
CBLGECFNLBWONR-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.15
TPSA
38.83

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-2.99

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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