CAS RN: 59556-17-1
3-AMINO-2,3-DIHYDROBENZOIC ACID HYDROCHLORIDE
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.20250630 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS59556-17-1
- Purity/Analytical Methods: >99.0%
59556-17-1 / 5-aminocyclohexa-1,3-diene-1-carboxylic acid;hydrochloride
Basic Information
CAS
59556-17-1
Multi CAS
No
Molecular Formula
C7H10CLNO2
Molecular Weight
175.610000
Exact Mass
175.040006
InChI
InChI=1S/C7H9NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-3,6H,4,8H2,(H,9,10);1H
InChIKey
OBZFLUDUSNCZKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.7
TPSA
63.32
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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