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CAS 206551-23-7 methyl 2-amino-3,5-dimethylbenzoate molecular structure lightbox
CAS RN: 206551-23-7

methyl 2-amino-3,5-dimethylbenzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS206551-23-7
  • Purity/Analytical Methods: >99.0%
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206551-23-7 / methyl 2-amino-3,5-dimethylbenzoate

Standard CAS: 206551-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206551-23-7
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CC1=CC(=C(C(=C1)C(=O)OC)N)C
InChI
InChI=1S/C10H13NO2/c1-6-4-7(2)9(11)8(5-6)10(12)13-3/h4-5H,11H2,1-3H3
InChIKey
XRCRCNXSQYQLAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.67
TPSA
52.32

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
2.4
Consensus LogP
1.85
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.63

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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