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CAS 57404-87-2 Naphthalene, 3-methoxy-1-methyl- (9CI) molecular structure lightbox
CAS RN: 57404-87-2

Naphthalene, 3-methoxy-1-methyl- (9CI)

  • Product code: SSC-165565
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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 57404-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

57404-87-2 / 3-methoxy-1-methylnaphthalene

Standard CAS: 57404-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57404-87-2
Multi CAS
No
Molecular Formula
C12H12O
Molecular Weight
172.220000
Exact Mass
172.088815
InChI
InChI=1S/C12H12O/c1-9-7-11(13-2)8-10-5-3-4-6-12(9)10/h3-8H,1-2H3
InChIKey
IRQRQFXTTXIJBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.24
TPSA
9.23

LogP / Solubility

WLOGP
3.16
MLOGP
2.77
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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