![CAS 181517-99-7 2-{4-[(2-toluidinocarbonyl)aMino]phenyl}acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/181517-99-7.gif)
CAS RN: 181517-99-7
2-{4-[(2-toluidinocarbonyl)aMino]phenyl}acetic acid
- Product code: SSC-082501
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 | Shenzhen | Inquiry |
181517-99-7 / 2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
Basic Information
CAS
181517-99-7
Multi CAS
No
Molecular Formula
C16H16N2O3
Molecular Weight
284.310000
Exact Mass
284.116092
SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C16H16N2O3/c1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKey
DDKMATGXLMCTOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
81.6
TPSA
78.43
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
1.7
Consensus LogP
2.62
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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