![CAS 209551-66-6 Benzoic acid, 3-[(methoxycarbonyl)amino]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/209551-66-6.gif)
CAS RN: 209551-66-6
Benzoic acid, 3-[(methoxycarbonyl)amino]- (9CI)
- Product code: SSC-099367
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 | Beijing | Inquiry |
209551-66-6 / 3-(methoxycarbonylamino)benzoic acid
Basic Information
CAS
209551-66-6
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
COC(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H9NO4/c1-14-9(13)10-7-4-2-3-6(5-7)8(11)12/h2-5H,1H3,(H,10,13)(H,11,12)
InChIKey
RSYCKKXDNGADCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.43
TPSA
75.63
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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