CAS RN: 21911-69-3
P-TOLYLAMINO-ACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS21911-69-3
- Purity/Analytical Methods: >99.0%
21911-69-3 / 2-(4-methylanilino)acetic acid
Basic Information
CAS
21911-69-3
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC1=CC=C(C=C1)NCC(=O)O
InChI
InChI=1S/C9H11NO2/c1-7-2-4-8(5-3-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
CTFOHWIEFNJZHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.3
TPSA
49.33
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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