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CAS 64818-79-7 ethyl 2-amino-3-methylbenzoate molecular structure lightbox
CAS RN: 64818-79-7

ethyl 2-amino-3-methylbenzoate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260213 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS64818-79-7
  • Purity/Analytical Methods: >99.0%
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64818-79-7 / ethyl 2-amino-3-methylbenzoate

Standard CAS: 64818-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64818-79-7
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h4-6H,3,11H2,1-2H3
InChIKey
QSUCKPVSAAMSIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.55
TPSA
52.32

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
2.4
Consensus LogP
1.9
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.57

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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