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CAS 126653-00-7 1-PIPERAZIN-1-YL-ISOQUINOLINE molecular structure lightbox
CAS RN: 126653-00-7

1-PIPERAZIN-1-YL-ISOQUINOLINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-033712
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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 126653-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

126653-00-7 / 1-piperazin-1-ylisoquinoline

Standard CAS: 126653-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126653-00-7
Multi CAS
No
Molecular Formula
C13H15N3
Molecular Weight
213.280000
Exact Mass
213.126597
SMILES
C1CN(CCN1)C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-15-13(12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
InChIKey
IDFYLSABDUMICK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.83
TPSA
28.16

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.9
Consensus LogP
1.66
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

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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