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CAS 78703-55-6 methyl 1,3-dimethyl-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 78703-55-6

methyl 1,3-dimethyl-1H-pyrazole-4-carboxylate

  • Product code: SSC-188045
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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 78703-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

78703-55-6 / methyl 1,3-dimethylpyrazole-4-carboxylate

Standard CAS: 78703-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78703-55-6
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
InChI
InChI=1S/C7H10N2O2/c1-5-6(7(10)11-3)4-9(2)8-5/h4H,1-3H3
InChIKey
XKJFZAQHRQDNIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
39.28
TPSA
44.12

LogP / Solubility

WLOGP
0.52
MLOGP
0.45
XLogP3
0.5
Consensus LogP
0.49
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.29

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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