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CAS 1197230-88-8 1H-Pyrazole-4-carboxaldehyde hydrochloride molecular structure lightbox
CAS RN: 1197230-88-8

1H-Pyrazole-4-carboxaldehyde hydrochloride

  • Product code: SSC-020455
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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: ＞97%
  • 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 1197230-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1197230-88-8 / 1H-pyrazole-4-carbaldehyde;hydrochloride

5-(chloromethyl)-3-methyl-1,2,4-oxadiazole | DTXSID00509548 | RefChem:101777

Standard CAS: 1197230-88-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1197230-88-8
Multi CAS
Yes
Molecular Formula
C4H5ClN2O
Molecular Weight
132.550000
Exact Mass
132.009041
SMILES
C1=C(C=NN1)C=O.Cl
InChI
InChI=1S/C4H4N2O.ClH/c7-3-4-1-5-6-2-4;/h1-3H,(H,5,6);1H
InChIKey
AIIWZEJJEPAMBL-UHFFFAOYSA-N
Synonyms
5-(chloromethyl)-3-methyl-1,2,4-oxadiazole DTXSID00509548 RefChem:101777 DTXCID30460355 815-255-0

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.22
TPSA
45.75

LogP / Solubility

WLOGP
0.64
MLOGP
0.56
XLogP3
0.64
Consensus LogP
0.61
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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