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CAS 1006993-54-9 (3-Nitro-pyrazol-1-yl)-acetic acid methyl ester molecular structure lightbox
CAS RN: 1006993-54-9

(3-Nitro-pyrazol-1-yl)-acetic acid methyl ester

  • Product code: SSC-001362
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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: ＞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 1006993-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1006993-54-9 / methyl 2-(3-nitropyrazol-1-yl)acetate

Methyl 2-(3-nitro-1H-pyrazol-1-yl)acetate | methyl (3-nitro-1H-pyrazol-1-yl)acetate | MFCD08559299

Standard CAS: 1006993-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006993-54-9
Multi CAS
No
Molecular Formula
C6H7N3O4
Molecular Weight
185.140000
Exact Mass
185.043656
SMILES
COC(=O)CN1C=CC(=N1)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-13-6(10)4-8-3-2-5(7-8)9(11)12/h2-3H,4H2,1H3
InChIKey
LASFSLMTFIFXAE-UHFFFAOYSA-N
Synonyms
Methyl 2-(3-nitro-1H-pyrazol-1-yl)acetate methyl (3-nitro-1H-pyrazol-1-yl)acetate MFCD08559299 methyl 2-(3-nitropyrazol-1-yl)acetate methyl 2-(3-nitropyrazolyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
40.9
TPSA
87.26

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.03
XLogP3
0.4
Consensus LogP
0.11
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.87

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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