CAS RN: 1379595-97-7
2-Chloro-6-MethylaMino-benzoic acid Methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260615 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1379595-97-7
- Purity/Analytical Methods: >99.0%
1379595-97-7 / methyl 2-chloro-6-(methylamino)benzoate
Basic Information
CAS
1379595-97-7
Multi CAS
No
Molecular Formula
C9H10ClNO2
Molecular Weight
199.630000
Exact Mass
199.040006
SMILES
CNC1=C(C(=CC=C1)Cl)C(=O)OC
InChI
InChI=1S/C9H10ClNO2/c1-11-7-5-3-4-6(10)8(7)9(12)13-2/h3-5,11H,1-2H3
InChIKey
NQAWGTMGDCIXAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.34
TPSA
38.33
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.7
Consensus LogP
2.26
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.4
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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