![CAS 54057-68-0 3-[(cyclopropylcarbonyl)amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54057-68-0.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
54057-68-0 / 3-(cyclopropanecarbonylamino)benzoic acid
Basic Information
CAS
54057-68-0
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
InChI
InChI=1S/C11H11NO3/c13-10(7-4-5-7)12-9-3-1-2-8(6-9)11(14)15/h1-3,6-7H,4-5H2,(H,12,13)(H,14,15)
InChIKey
KOKPIRATDLRXGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.76
TPSA
66.4
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 54081-47-9
- Product Code: starshine_CAS54081-47-9
- Purity/Analytical method: >99.0%
