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CAS 81261-97-4 4-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]BENZOICACID molecular structure lightbox
CAS RN: 81261-97-4

4-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]BENZOICACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81261-97-4
  • Purity/Analytical Methods: >99.0%
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81261-97-4 / 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

Standard CAS: 81261-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81261-97-4
Multi CAS
No
Molecular Formula
C13H13N3O2
Molecular Weight
243.260000
Exact Mass
243.100777
InChI
InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-5-3-10(4-6-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
YVQYEHFOENIYSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.19
TPSA
75.11

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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