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CAS 597562-39-5 Methyl 4-aMino-3-(butylaMino)benzoate molecular structure lightbox
CAS RN: 597562-39-5

Methyl 4-aMino-3-(butylaMino)benzoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS597562-39-5
  • Purity/Analytical Methods: >99.0%
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597562-39-5 / methyl 4-amino-3-(butylamino)benzoate

Standard CAS: 597562-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
597562-39-5
Multi CAS
No
Molecular Formula
C12H18N2O2
Molecular Weight
222.280000
Exact Mass
222.136828
InChI
InChI=1S/C12H18N2O2/c1-3-4-7-14-11-8-9(12(15)16-2)5-6-10(11)13/h5-6,8,14H,3-4,7,13H2,1-2H3
InChIKey
SXOVLCJDICCMPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.59
TPSA
64.35

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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