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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
60728-41-8 / 3-amino-4-methoxycarbonylbenzoic acid
Basic Information
CAS
60728-41-8
Multi CAS
Yes
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
QKOKLMFCKLEFDV-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
4
H-bond donors
2
Molar refractivity
49.15
TPSA
89.62
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
2.2
Consensus LogP
1.2
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
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)
-3.38
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
