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CAS 61639-32-5 1-ETHYNYL-4-METHOXY-NAPHTHALENE molecular structure lightbox
CAS RN: 61639-32-5

1-ETHYNYL-4-METHOXY-NAPHTHALENE

  • Product code: SSC-170585
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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 61639-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

61639-32-5 / 1-ethynyl-4-methoxynaphthalene

Standard CAS: 61639-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61639-32-5
Multi CAS
No
Molecular Formula
C13H10O
Molecular Weight
182.220000
Exact Mass
182.073165
InChI
InChI=1S/C13H10O/c1-3-10-8-9-13(14-2)12-7-5-4-6-11(10)12/h1,4-9H,2H3
InChIKey
NOIHRCZGOXUPAB-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

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