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CAS 1121596-71-1 tert-butyl4-(3,5-diMethoxyphenyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1121596-71-1

tert-butyl4-(3,5-diMethoxyphenyl)piperazine-1-carboxylate

  • Product code: SSC-012634
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1121596-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

1121596-71-1 / tert-butyl 4-(3,5-dimethoxyphenyl)piperazine-1-carboxylate

tert-butyl 4-(3,5-dimethoxyphenyl)piperazine-1-carboxylate | MFCD11872593 | 4-BOC-1-(3,5-DIMETHOXYPHENYL)-PIPERAZINE

Standard CAS: 1121596-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121596-71-1
Multi CAS
No
Molecular Formula
C17H26N2O4
Molecular Weight
322.400000
Exact Mass
322.189257
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=CC(=C2)OC)OC
InChI
InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-8-6-18(7-9-19)13-10-14(21-4)12-15(11-13)22-5/h10-12H,6-9H2,1-5H3
InChIKey
OFZZMVRDEBZUAV-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(3,5-dimethoxyphenyl)piperazine-1-carboxylate MFCD11872593 4-BOC-1-(3,5-DIMETHOXYPHENYL)-PIPERAZINE 1-Boc-4-(3,5-dimethoxyphenyl)piperazine DTXSID70857129

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
89.57
TPSA
51.24

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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