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CAS 1006483-29-9 4-(1-ETHYL-1 H-PYRAZOL-4-YL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 1006483-29-9

4-(1-ETHYL-1 H-PYRAZOL-4-YL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-001311
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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 1006483-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1006483-29-9 / methyl 4-(1-ethylpyrazol-4-yl)-2,4-dioxobutanoate

methyl 4-(1-ethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate | MFCD06739356 | methyl 4-(1-ethylpyrazol-4-yl)-2,4-dioxobutanoate

Standard CAS: 1006483-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1006483-29-9
Multi CAS
Yes
Molecular Formula
C10H12N2O4
Molecular Weight
224.210000
Exact Mass
224.079707
SMILES
CCN1C=C(C=N1)C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C10H12N2O4/c1-3-12-6-7(5-11-12)8(13)4-9(14)10(15)16-2/h5-6H,3-4H2,1-2H3
InChIKey
JHTOCGNQCHUZNK-UHFFFAOYSA-N
Synonyms
methyl 4-(1-ethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate MFCD06739356 methyl 4-(1-ethylpyrazol-4-yl)-2,4-dioxobutanoate Sodium methyl 4-(1-ethyl-1h-pyrazol-4-yl)-2,4-dioxobutanoate methyl 4-(1-ethylpyrazol-4-yl)-2,4-dioxo-butanoate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
53.87
TPSA
78.26

LogP / Solubility

WLOGP
0.22
MLOGP
0.19
XLogP3
0.1
Consensus LogP
0.17
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.93

Drug-likeness / Medicinal Chemistry

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

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