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CAS 234082-05-4 ethyl 4-((3S,5R)-3,5-diMethylpiperazin-1-yl)benzoate molecular structure lightbox
CAS RN: 234082-05-4

ethyl 4-((3S,5R)-3,5-diMethylpiperazin-1-yl)benzoate

  • Product code: SSC-113151
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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: 0.25g
  • 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 234082-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

234082-05-4 / ethyl 4-(3,5-dimethylpiperazin-1-yl)benzoate

Standard CAS: 234082-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234082-05-4
Multi CAS
No
Molecular Formula
C15H22N2O2
Molecular Weight
262.350000
Exact Mass
262.168128
SMILES
CCOC(=O)C1=CC=C(C=C1)N2CC(NC(C2)C)C
InChI
InChI=1S/C15H22N2O2/c1-4-19-15(18)13-5-7-14(8-6-13)17-9-11(2)16-12(3)10-17/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKey
HOONFTHLRKSAHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.67
TPSA
41.57

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.5
Consensus LogP
2.12
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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