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 | Shenzhen | Inquiry |
190367-58-9 / methyl 3-amino-4-chloro-2-methylbenzoate
Basic Information
CAS
190367-58-9
Multi CAS
No
Molecular Formula
C9H10ClNO2
Molecular Weight
199.630000
Exact Mass
199.040006
SMILES
CC1=C(C=CC(=C1N)Cl)C(=O)OC
InChI
InChI=1S/C9H10ClNO2/c1-5-6(9(12)13-2)3-4-7(10)8(5)11/h3-4H,11H2,1-2H3
InChIKey
GRLIJZQYYIKCEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.94
TPSA
52.32
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.51
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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