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CAS 1179359-55-7 1N-Boc-2-n-butylpiperazine-HCl molecular structure lightbox
CAS RN: 1179359-55-7

1N-Boc-2-n-butylpiperazine-HCl

  • Product code: SSC-017769
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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 1179359-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1179359-55-7 / tert-butyl 2-butylpiperazine-1-carboxylate;hydrochloride

1-Boc-2-Butylpiperazine hydrochloride | 1N-Boc-2-n-butylpiperazine-HCl | MFCD11101343

Standard CAS: 1179359-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1179359-55-7
Multi CAS
No
Molecular Formula
C13H27ClN2O2
Molecular Weight
278.820000
Exact Mass
278.176106
SMILES
CCCCC1CNCCN1C(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C13H26N2O2.ClH/c1-5-6-7-11-10-14-8-9-15(11)12(16)17-13(2,3)4;/h11,14H,5-10H2,1-4H3;1H
InChIKey
CUEVHLSHYHGZFJ-UHFFFAOYSA-N
Synonyms
1-Boc-2-Butylpiperazine hydrochloride 1N-Boc-2-n-butylpiperazine-HCl MFCD11101343 TERT-BUTYL 2-BUTYLPIPERAZINE-1-CARBOXYLATE HYDROCHLORIDE tert-butyl 2-butylpiperazine-1-carboxylate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.37
TPSA
41.57

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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