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CAS 21736-07-2 3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester molecular structure lightbox
CAS RN: 21736-07-2

3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester

  • Product code: SSC-104884
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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 21736-07-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21736-07-2 / diethyl 3-hydroxycyclopentane-1,1-dicarboxylate

Standard CAS: 21736-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21736-07-2
Multi CAS
No
Molecular Formula
C11H18O5
Molecular Weight
230.260000
Exact Mass
230.115424
SMILES
CCOC(=O)C1(CCC(C1)O)C(=O)OCC
InChI
InChI=1S/C11H18O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h8,12H,3-7H2,1-2H3
InChIKey
MLOZQIXOIZCXKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.56
TPSA
72.83

LogP / Solubility

WLOGP
0.64
MLOGP
0.57
XLogP3
1
Consensus LogP
0.74
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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