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CAS 474334-89-9 1-(3-CARBOMETHOXYPHENYL)-4-METHYLPIPERA& molecular structure lightbox
CAS RN: 474334-89-9

1-(3-CARBOMETHOXYPHENYL)-4-METHYLPIPERA&

  • Product code: SSC-154362
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 474334-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

474334-89-9 / methyl 3-(4-methylpiperazin-1-yl)benzoate

Standard CAS: 474334-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
474334-89-9
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
InChI
InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)12-5-3-4-11(10-12)13(16)17-2/h3-5,10H,6-9H2,1-2H3
InChIKey
LPOJJZXQESTVEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.49
TPSA
32.78

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.28

Drug-likeness / Medicinal Chemistry

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

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