CAS RN: 18595-17-0
2-Amino-4-methylbenzoic acid methyl ester
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.20250623 | 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-086123
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
18595-17-0 / methyl 2-amino-4-methylbenzoate
Basic Information
CAS
18595-17-0
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC1=CC(=C(C=C1)C(=O)OC)N
InChI
InChI=1S/C9H11NO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,10H2,1-2H3
InChIKey
VAQBJVZNPBNHGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.93
TPSA
52.32
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
2.2
Consensus LogP
1.59
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 18595-97-6 3-(5-AMINO-4H-[1,2,4]TRIAZOL-3-YL)-PROPAN-1-OL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18595-97-6.gif)
