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CAS 1095822-28-8 1H-Pyrazolo[3,4-d]pyriMid… molecular structure lightbox
CAS RN: 1095822-28-8

1H-Pyrazolo[3,4-d]pyriMid…

  • Product code: SSC-010949
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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: 5g
  • 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 1095822-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1095822-28-8 / 1H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid

1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-CARBOXYLIC ACID | MFCD16619897 | SCHEMBL12590750

Standard CAS: 1095822-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1095822-28-8
Multi CAS
No
Molecular Formula
C6H4N4O2
Molecular Weight
164.120000
Exact Mass
164.033425
SMILES
C1=NNC2=NC=NC(=C21)C(=O)O
InChI
InChI=1S/C6H4N4O2/c11-6(12)4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,11,12)(H,7,8,9,10)
InChIKey
AZJPEYXFODAMIE-UHFFFAOYSA-N
Synonyms
1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-CARBOXYLIC ACID MFCD16619897 SCHEMBL12590750 SCHEMBL31121562 DTXSID00725529

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.64
TPSA
91.76

LogP / Solubility

WLOGP
0.05
MLOGP
0.04
Consensus LogP
0.03
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

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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