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CAS 1072-68-0 1,4-DIMETHYLPYRAZOLE molecular structure lightbox
CAS RN: 1072-68-0

1,4-DIMETHYLPYRAZOLE

  • Product code: SSC-008662
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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, 10g, 25g, 100g
  • 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 1072-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

1072-68-0 / 1,4-dimethylpyrazole

1,4-Dimethylpyrazole | Pyrazole, 1,4-dimethyl- | DTXSID80147947

Standard CAS: 1072-68-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072-68-0
Multi CAS
Yes
Molecular Formula
C5H8N2
Molecular Weight
96.130000
Exact Mass
96.068748
SMILES
CC1=CN(N=C1)C
InChI
InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3
InChIKey
SZQCPPRPWDXLMM-UHFFFAOYSA-N
Synonyms
1,4-Dimethylpyrazole Pyrazole, 1,4-dimethyl- DTXSID80147947 RefChem:73317 DTXCID1070438

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
27.94
TPSA
17.82

LogP / Solubility

WLOGP
0.73
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-2.79

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (99%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (99%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501

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