CAS RN: 1698413-24-9
Cyclobutanecarboxylic acid, 1-(3-aminophenyl)-3-oxo-
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.20260428 | 25mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1698413-24-9
- Purity/Analytical Methods: >99.0%
1698413-24-9 / 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid
Basic Information
CAS
1698413-24-9
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
C1C(=O)CC1(C2=CC(=CC=C2)N)C(=O)O
InChI
InChI=1S/C11H11NO3/c12-8-3-1-2-7(4-8)11(10(14)15)5-9(13)6-11/h1-4H,5-6,12H2,(H,14,15)
InChIKey
ARLVGKHBBUWRNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.41
TPSA
80.39
LogP / Solubility
WLOGP
0.95
MLOGP
0.84
Consensus LogP
0.6
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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