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CAS 1006494-90-1 1-(1-Carboxy-ethyl)-1H-pyrazole-4-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1006494-90-1

1-(1-Carboxy-ethyl)-1H-pyrazole-4-carboxylic acid methyl ester

  • Product code: SSC-001323
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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 1006494-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1006494-90-1 / 2-(4-methoxycarbonylpyrazol-1-yl)propanoic acid

2-[4-(METHOXYCARBONYL)-1H-PYRAZOL-1-YL]PROPANOIC ACID | 2-(4-(Methoxycarbonyl)-1H-pyrazol-1-yl)propanoic acid | RefChem:456523

Standard CAS: 1006494-90-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006494-90-1
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
SMILES
CC(C(=O)O)N1C=C(C=N1)C(=O)OC
InChI
InChI=1S/C8H10N2O4/c1-5(7(11)12)10-4-6(3-9-10)8(13)14-2/h3-5H,1-2H3,(H,11,12)
InChIKey
MUJQGKGGEBRBOD-UHFFFAOYSA-N
Synonyms
2-[4-(METHOXYCARBONYL)-1H-PYRAZOL-1-YL]PROPANOIC ACID 2-(4-(Methoxycarbonyl)-1H-pyrazol-1-yl)propanoic acid RefChem:456523 886-718-2 MFCD06805388

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.91
TPSA
81.42

LogP / Solubility

WLOGP
0.32
MLOGP
0.28
XLogP3
0.2
Consensus LogP
0.27
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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