CAS RN: 1373232-85-9
3-Amino-4-(carboxymethyl)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.20250105 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1373232-85-9
- Purity/Analytical Methods: >99.0%
1373232-85-9 / 3-amino-4-(carboxymethyl)benzoic acid
Basic Information
CAS
1373232-85-9
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
C1=CC(=C(C=C1C(=O)O)N)CC(=O)O
InChI
InChI=1S/C9H9NO4/c10-7-3-6(9(13)14)2-1-5(7)4-8(11)12/h1-3H,4,10H2,(H,11,12)(H,13,14)
InChIKey
AWEAADJNCLTMMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.15
TPSA
100.62
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
0.2
Consensus LogP
0.44
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.59
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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