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CAS 779323-58-9 2,4-Dichloro-6,7-dihydro-6-(benzyl)-5H-pyrrolo[3,4-d]pyriMidine molecular structure lightbox
CAS RN: 779323-58-9

2,4-Dichloro-6,7-dihydro-6-(benzyl)-5H-pyrrolo[3,4-d]pyriMidine

  • Product code: SSC-187488
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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 779323-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

779323-58-9 / 6-benzyl-2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine

Standard CAS: 779323-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
779323-58-9
Multi CAS
No
Molecular Formula
C13H11CL2N3
Molecular Weight
280.150000
Exact Mass
279.033003
InChI
InChI=1S/C13H11Cl2N3/c14-12-10-7-18(6-9-4-2-1-3-5-9)8-11(10)16-13(15)17-12/h1-5H,6-8H2
InChIKey
RZSMZEYQFCOUKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.45
TPSA
29.02

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

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

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