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CAS 2826-96-2 (3-(2-AMINOETHYL)-1-METHYLINDOLE) 2HCL molecular structure lightbox
CAS RN: 2826-96-2

(3-(2-AMINOETHYL)-1-METHYLINDOLE) 2HCL

  • Product code: SSC-129149
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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: 5g
  • 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 2826-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2826-96-2 / 2-(1-methylindol-3-yl)ethanamine;dihydrochloride

Standard CAS: 2826-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2826-96-2
Multi CAS
No
Molecular Formula
C11H16Cl2N2
Molecular Weight
247.160000
Exact Mass
246.069054
SMILES
CN1C=C(C2=CC=CC=C21)CCN.Cl.Cl
InChI
InChI=1S/C11H14N2.2ClH/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13;;/h2-5,8H,6-7,12H2,1H3;2*1H
InChIKey
LUZBWUSDPOXPTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.17
TPSA
30.95

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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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