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CAS 1954-45-6 2-Amino-3-(4-methyl-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 1954-45-6

2-Amino-3-(4-methyl-1H-indol-3-yl)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250328 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-092165
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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 1954-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1954-45-6 / 2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid

Standard CAS: 1954-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1954-45-6
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CC1=C2C(=CC=C1)NC=C2CC(C(=O)O)N
InChI
InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)
InChIKey
FPJGLSZLQLNZIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
62.35
TPSA
79.11

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
-0.7
Consensus LogP
0.66
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.04

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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