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CAS 2121431-60-3 Bicyclo[3.1.0]hexane-3,6-dicarboxylic acid, 3-methyl ester molecular structure lightbox
CAS RN: 2121431-60-3

Bicyclo[3.1.0]hexane-3,6-dicarboxylic acid, 3-methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-101324
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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 2121431-60-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

2121431-60-3 / 3-methoxycarbonylbicyclo[3.1.0]hexane-6-carboxylic acid

Standard CAS: 2121431-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121431-60-3
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
SMILES
COC(=O)C1CC2C(C1)C2C(=O)O
InChI
InChI=1S/C9H12O4/c1-13-9(12)4-2-5-6(3-4)7(5)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKey
SUCROQKXHQLUIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.85
TPSA
63.6

LogP / Solubility

WLOGP
0.52
MLOGP
0.45
XLogP3
0.4
Consensus LogP
0.46
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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