CAS RN: 170846-89-6
E4CPG
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260217 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS170846-89-6
- Purity/Analytical Methods: >99.0%
170846-89-6 / 4-(1-amino-1-carboxypropyl)benzoic acid
Basic Information
CAS
170846-89-6
Multi CAS
No
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
SMILES
CCC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N
InChI
InChI=1S/C11H13NO4/c1-2-11(12,10(15)16)8-5-3-7(4-6-8)9(13)14/h3-6H,2,12H2,1H3,(H,13,14)(H,15,16)
InChIKey
AIEFWRHRHFRLFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
57.19
TPSA
100.62
LogP / Solubility
WLOGP
1.03
MLOGP
0.91
XLogP3
-1.5
Consensus LogP
0.15
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-3.35
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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