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CAS 52648-13-2 3-(2-AMINO-ETHYL)-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 52648-13-2

3-(2-AMINO-ETHYL)-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID

  • Product code: SSC-159756
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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 52648-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

52648-13-2 / 3-(2-aminoethyl)-5-methoxy-1H-indole-2-carboxylic acid

Standard CAS: 52648-13-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52648-13-2
Multi CAS
Yes
Molecular Formula
C12H14N2O3
Molecular Weight
234.250000
Exact Mass
234.100442
InChI
InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
InChIKey
FBEQOUNJJYSFJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.57
TPSA
88.34

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
-1.1
Consensus LogP
0.5
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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