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CAS 1196157-42-2 5,7-Dichloro-1H-pyrazolo[4,3-d]pyriMidine molecular structure lightbox
CAS RN: 1196157-42-2

5,7-Dichloro-1H-pyrazolo[4,3-d]pyriMidine

  • Product code: SSC-020301
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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: 0.25g
  • 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 1196157-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1196157-42-2 / 5,7-dichloro-1H-pyrazolo[4,5-d]pyrimidine

5,7-Dichloro-1H-pyrazolo[4,3-d]pyrimidine | MFCD09909759 | 1H-Pyrazolo[4,3-d]pyrimidine, 5,7-dichloro-

Standard CAS: 1196157-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196157-42-2
Multi CAS
No
Molecular Formula
C5H2Cl2N4
Molecular Weight
189.000000
Exact Mass
187.965652
SMILES
C1=NNC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C5H2Cl2N4/c6-4-3-2(1-8-11-3)9-5(7)10-4/h1H,(H,8,11)
InChIKey
VZKKWJMYABEAEE-UHFFFAOYSA-N
Synonyms
5,7-Dichloro-1H-pyrazolo[4,3-d]pyrimidine MFCD09909759 1H-Pyrazolo[4,3-d]pyrimidine, 5,7-dichloro- 5,7-Dichloro-2H-pyrazolo[4,3-d]pyrimidine SCHEMBL25805641

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.7
TPSA
54.46

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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