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CAS 252978-89-5 4-(1H-INDOL-4-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 252978-89-5

4-(1H-INDOL-4-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-121148
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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 252978-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

252978-89-5 / tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

Standard CAS: 252978-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252978-89-5
Multi CAS
No
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC3=C2C=CN3
InChI
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15-6-4-5-14-13(15)7-8-18-14/h4-8,18H,9-12H2,1-3H3
InChIKey
OEAMZRWFIQSVJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.32
TPSA
48.57

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.8
Consensus LogP
2.96
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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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