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CAS 155270-98-7 8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione molecular structure lightbox
CAS RN: 155270-98-7

8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione

  • Product code: SSC-064572
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 155270-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

155270-98-7 / 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

Standard CAS: 155270-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155270-98-7
Multi CAS
No
Molecular Formula
C19H22N4O4
Molecular Weight
370.400000
Exact Mass
370.164105
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-12-7-9-13(26-3)14(11-12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+
InChIKey
IZFYJVITWLNDJA-CSKARUKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
104.44
TPSA
91.14

LogP / Solubility

WLOGP
2.11
MLOGP
1.88
XLogP3
3.5
Consensus LogP
2.5
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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