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CAS 1955554-75-2 methyl 3-ethynylbicyclo[1.1.1]pentane-1-carboxylate molecular structure lightbox
CAS RN: 1955554-75-2

methyl 3-ethynylbicyclo[1.1.1]pentane-1-carboxylate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 100mg In stock Shanghai Inquiry
Batchno.20260502 1g In stock Shanghai Inquiry
Batchno.20251012 250mg In stock Shanghai Inquiry
Batchno.20250808 50mg In stock Shanghai Inquiry
  • Product code: SSC-092324
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1955554-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shenzhen Inquiry
0.25g ≥98% 0 Out of Stock Beijing Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

1955554-75-2 / methyl 3-ethynylbicyclo[1.1.1]pentane-1-carboxylate

Standard CAS: 1955554-75-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1955554-75-2
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
COC(=O)C12CC(C1)(C2)C#C
InChI
InChI=1S/C9H10O2/c1-3-8-4-9(5-8,6-8)7(10)11-2/h1H,4-6H2,2H3
InChIKey
WUJSGGLKTHKEOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.57
TPSA
26.3

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-2.95

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
3.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (85.7%): Flammable liquid and vapor [Warning Flammable liquids] H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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