CAS RN: 22976-70-1
4-(2-Amino-2-carboxyethyl)benzoic 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.20251220 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA891391
22976-70-1 / 4-(2-amino-2-carboxyethyl)benzoic acid
Basic Information
CAS
22976-70-1
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
InChIKey
YXDGRBPZVQPESQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.72
TPSA
100.62
LogP / Solubility
WLOGP
0.34
MLOGP
0.3
XLogP3
-1.6
Consensus LogP
-0.32
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.76
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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