Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g, 500g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
54-12-6 / 2-amino-3-(1H-indol-3-yl)propanoic acid
Basic Information
CAS
54-12-6
Multi CAS
Yes
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
InChIKey
QIVBCDIJIAJPQS-UHFFFAOYSA-N
Physical Properties
Melting Point
293 °C
Boiling Point
289.00 to 291.00 °C. @ 760.00 mm Hg
Physical Description
Beige powder;
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
57.61
TPSA
79.11
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
-1.1
Consensus LogP
0.34
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
