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CAS 52971-31-0 1-(1-methyl-1H-indol-3-yl)ethanamine(SALTDATA: HCl) molecular structure lightbox
CAS RN: 52971-31-0

1-(1-methyl-1H-indol-3-yl)ethanamine(SALTDATA: HCl)

  • Product code: SSC-160134
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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 52971-31-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

52971-31-0 / 1-(1-methylindol-3-yl)ethanamine

Standard CAS: 52971-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52971-31-0
Multi CAS
Yes
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
InChI
InChI=1S/C11H14N2.ClH/c1-8(12)10-7-13(2)11-6-4-3-5-9(10)11;/h3-8H,12H2,1-2H3;1H
InChIKey
OOYGVXHXWUVIQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.52
TPSA
30.95

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
1.3
Consensus LogP
1.81
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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