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CAS 68479-27-6 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 3-bromo-1,6-dihydro-1-methyl- molecular structure lightbox
CAS RN: 68479-27-6

7H-Pyrazolo[4,3-d]pyrimidin-7-one, 3-bromo-1,6-dihydro-1-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS68479-27-6
  • Purity/Analytical Methods: >99.0%
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68479-27-6 / 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

Standard CAS: 68479-27-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68479-27-6
Multi CAS
No
Molecular Formula
BC6H5ORn4
Molecular Weight
229.030000
Exact Mass
227.964670
InChI
InChI=1S/C6H5BrN4O/c1-11-4-3(5(7)10-11)8-2-9-6(4)12/h2H,1H3,(H,8,9,12)
InChIKey
VPYQEWKOTROUTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.83
TPSA
63.57

LogP / Solubility

WLOGP
0.42
MLOGP
0.37
XLogP3
0.4
Consensus LogP
0.4
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
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)
-3.82

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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