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CAS 2499-96-9 4-methyl-5,8,10-triazabicyclo[4.4.0]deca-2,4,11-triene-7,9-dione molecular structure lightbox
CAS RN: 2499-96-9

4-methyl-5,8,10-triazabicyclo[4.4.0]deca-2,4,11-triene-7,9-dione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260416 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS2499-96-9
  • Purity/Analytical Methods: >99.0%
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2499-96-9 / 6-methyl-1H-pyrido[3,2-d]pyrimidine-2,4-dione

Standard CAS: 2499-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2499-96-9
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
CC1=NC2=C(C=C1)NC(=O)NC2=O
InChI
InChI=1S/C8H7N3O2/c1-4-2-3-5-6(9-4)7(12)11-8(13)10-5/h2-3H,1H3,(H2,10,11,12,13)
InChIKey
IBBXYTONEVNZLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.72
TPSA
78.61

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.07
XLogP3
0.1
Consensus LogP
-0.02
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
Class (SILICOS-IT)
Very 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)
-3.86

Drug-likeness / Medicinal Chemistry

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

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