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CAS 55242-64-3 3-Methyl-7-propylxanthine molecular structure lightbox
CAS RN: 55242-64-3

3-Methyl-7-propylxanthine

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 25g / 100g / 500g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 25g In stock Inquiry
Batchno.20251212 5g In stock Inquiry
  • Product code: ICTM1756
  • Purity/Analytical Methods: >96.0%(N)
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55242-64-3 / 3-methyl-7-propylpurine-2,6-dione

Standard CAS: 55242-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55242-64-3
Multi CAS
Yes
Molecular Formula
C9H12N4O2
Molecular Weight
208.220000
Exact Mass
208.096026
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKey
MHNVSFOURBQRPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.89
TPSA
72.68

LogP / Solubility

WLOGP
-0.17
MLOGP
-0.15
Consensus LogP
-0.11
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-4.11

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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