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CAS 6493-79-4 4-Methyl-1,2,3,6-tetrahydrobenzoic acid methyl ester molecular structure lightbox
CAS RN: 6493-79-4

4-Methyl-1,2,3,6-tetrahydrobenzoic acid methyl ester

  • Product code: SSC-174589
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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 6493-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

6493-79-4 / methyl 4-methylcyclohex-3-ene-1-carboxylate

Standard CAS: 6493-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6493-79-4
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
InChI
InChI=1S/C9H14O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3,8H,4-6H2,1-2H3
InChIKey
JNDBPUPULVCVFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.11
TPSA
26.3

LogP / Solubility

WLOGP
1.91
MLOGP
1.67
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.31

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
2

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