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CAS 147595-45-7 5-Fluoro-3-(1-piperazinylmethyl)Indole molecular structure lightbox
CAS RN: 147595-45-7

5-Fluoro-3-(1-piperazinylmethyl)Indole

  • Product code: SSC-058168
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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 147595-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

147595-45-7 / 5-fluoro-3-(piperazin-1-ylmethyl)-1H-indole

Standard CAS: 147595-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147595-45-7
Multi CAS
No
Molecular Formula
C13H16FN3
Molecular Weight
233.280000
Exact Mass
233.132826
SMILES
C1CN(CCN1)CC2=CNC3=C2C=C(C=C3)F
InChI
InChI=1S/C13H16FN3/c14-11-1-2-13-12(7-11)10(8-16-13)9-17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6,9H2
InChIKey
PFOFHPUVOGVDPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.4
TPSA
31.06

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.3
Consensus LogP
1.51
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.93

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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