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CAS 1990514-48-1 Benzyl 2,4-dichloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate molecular structure lightbox
CAS RN: 1990514-48-1

Benzyl 2,4-dichloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

  • Product code: SSC-093755
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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 1990514-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1990514-48-1 / benzyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

Standard CAS: 1990514-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1990514-48-1
Multi CAS
No
Molecular Formula
C14H11Cl2N3O2
Molecular Weight
324.200000
Exact Mass
323.022832
SMILES
C1C2=C(CN1C(=O)OCC3=CC=CC=C3)N=C(N=C2Cl)Cl
InChI
InChI=1S/C14H11Cl2N3O2/c15-12-10-6-19(7-11(10)17-13(16)18-12)14(20)21-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
CIQVOBHOQNWXOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
77.93
TPSA
55.32

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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