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CAS 176971-20-3 2-(4-methylpiperazin-1-yl)-2-phenylethan-1-amine molecular structure lightbox
CAS RN: 176971-20-3

2-(4-methylpiperazin-1-yl)-2-phenylethan-1-amine

  • Product code: SSC-077420
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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 176971-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

176971-20-3 / 2-(4-methylpiperazin-1-yl)-2-phenylethanamine

Standard CAS: 176971-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176971-20-3
Multi CAS
No
Molecular Formula
C13H21N3
Molecular Weight
219.330000
Exact Mass
219.173548
SMILES
CN1CCN(CC1)C(CN)C2=CC=CC=C2
InChI
InChI=1S/C13H21N3/c1-15-7-9-16(10-8-15)13(11-14)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3
InChIKey
VHZHFHXITHQLFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.31
TPSA
32.5

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.7
Consensus LogP
0.82
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

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

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