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CAS 83781-72-0 Methyl 8-Methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate molecular structure lightbox
CAS RN: 83781-72-0

Methyl 8-Methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

  • Product code: SSC-191487
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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 83781-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

83781-72-0 / methyl 5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Standard CAS: 83781-72-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83781-72-0
Multi CAS
Yes
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
InChI
InChI=1S/C13H16O3/c1-15-12-5-3-4-9-6-7-10(8-11(9)12)13(14)16-2/h3-5,10H,6-8H2,1-2H3
InChIKey
BVLOJNBCUHLPPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.53
TPSA
35.53

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.4
Consensus LogP
2.04
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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