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CAS 129113-00-4 2-ETHYNYL-6-METHOXYNAPHTHALENE 97 molecular structure lightbox
CAS RN: 129113-00-4

2-ETHYNYL-6-METHOXYNAPHTHALENE 97

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250714 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-036298
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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 129113-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

129113-00-4 / 2-ethynyl-6-methoxynaphthalene

Standard CAS: 129113-00-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129113-00-4
Multi CAS
No
Molecular Formula
C13H10O
Molecular Weight
182.220000
Exact Mass
182.073165
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C#C
InChI
InChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3
InChIKey
PATPLTUFXUXNDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
58.44
TPSA
9.23

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

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
1.5

Safety & Transport

Pictogram(s)
Corrosive Environmental Hazard
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501

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