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CAS 1422956-31-7 2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, (Hydrochloride), hydrate (1:2:1) molecular structure lightbox
CAS RN: 1422956-31-7

2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester, (Hydrochloride), hydrate (1:2:1)

  • Product code: SSC-053084
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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 1422956-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1422956-31-7 / ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;hydrate;dihydrochloride

Standard CAS: 1422956-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422956-31-7
Multi CAS
No
Molecular Formula
C15H22Cl2N2O4
Molecular Weight
365.200000
Exact Mass
364.095663
SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCNCC3.O.Cl.Cl
InChI
InChI=1S/C15H18N2O3.2ClH.H2O/c1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17;;;/h3-4,9-10,16H,2,5-8H2,1H3;2*1H;1H2
InChIKey
GOKCUPVWRIMFNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.36
TPSA
86.21

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

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

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