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CAS 136171-94-3 Oxiranecarboxylic acid, 3-(hydroxymethyl)-, ethyl ester, (2S-trans)- (9CI) molecular structure lightbox
CAS RN: 136171-94-3

Oxiranecarboxylic acid, 3-(hydroxymethyl)-, ethyl ester, (2S-trans)- (9CI)

  • Product code: SSC-045068
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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 136171-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

136171-94-3 / ethyl (2S,3R)-3-(hydroxymethyl)oxirane-2-carboxylate

Standard CAS: 136171-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136171-94-3
Multi CAS
No
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
CCOC(=O)[C@@H]1[C@H](O1)CO
InChI
InChI=1S/C6H10O4/c1-2-9-6(8)5-4(3-7)10-5/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1
InChIKey
JSWMMEAMKHHEDN-UHNVWZDZSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
32.38
TPSA
59.06

LogP / Solubility

WLOGP
-0.69
MLOGP
-0.61
XLogP3
-0.4
Consensus LogP
-0.57
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.4
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.1

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
2.5

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