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CAS 111209-96-2 PROPANEDIOIC ACID, 2-(3-OXOCYCLOPENTYL)-, 1,3-DIMETHYL ESTER molecular structure lightbox
CAS RN: 111209-96-2

PROPANEDIOIC ACID, 2-(3-OXOCYCLOPENTYL)-, 1,3-DIMETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-012058
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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 111209-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111209-96-2 / dimethyl 2-(3-oxocyclopentyl)propanedioate

Dimethyl 2-(3-oxocyclopentyl)malonate | Propanedioic acid, 2-(3-oxocyclopentyl)-, 1,3-dimethyl ester | 1,3-DIMETHYL 2-(3-OXOCYCLOPENTYL)PROPANEDIOATE

Standard CAS: 111209-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111209-96-2
Multi CAS
No
Molecular Formula
C10H14O5
Molecular Weight
214.210000
Exact Mass
214.084124
SMILES
COC(=O)C(C1CCC(=O)C1)C(=O)OC
InChI
InChI=1S/C10H14O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h6,8H,3-5H2,1-2H3
InChIKey
GVJIHXMUUZHZDD-UHFFFAOYSA-N
Synonyms
Dimethyl 2-(3-oxocyclopentyl)malonate Propanedioic acid, 2-(3-oxocyclopentyl)-, 1,3-dimethyl ester 1,3-DIMETHYL 2-(3-OXOCYCLOPENTYL)PROPANEDIOATE Dimethyl 2-(3-oxocyclopentyl)propanedioate starbld0035345

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
49.87
TPSA
69.67

LogP / Solubility

WLOGP
0.32
MLOGP
0.28
XLogP3
0.2
Consensus LogP
0.27
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.8

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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