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CAS 179692-08-1 Ethyl 4-iodo-1H-pyrazole-5-carboxylate molecular structure lightbox
CAS RN: 179692-08-1

Ethyl 4-iodo-1H-pyrazole-5-carboxylate

  • Product code: SSC-080074
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 25g, 1g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 179692-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 5 In Stock Shenzhen Inquiry
10g >98% 5 In Stock Shenzhen Inquiry
25g >98% 5 In Stock Beijing Inquiry
1g >98% 4 In Stock Shanghai Inquiry
100g >98% 0 Out of Stock Shanghai Inquiry

179692-08-1 / ethyl 4-iodo-1H-pyrazole-5-carboxylate

Standard CAS: 179692-08-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179692-08-1
Multi CAS
No
Molecular Formula
C6H7IN2O2
Molecular Weight
266.040000
Exact Mass
265.955230
SMILES
CCOC(=O)C1=C(C=NN1)I
InChI
InChI=1S/C6H7IN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9)
InChIKey
MOURTQXAPIMDJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.26
TPSA
54.98

LogP / Solubility

WLOGP
1.19
MLOGP
1.06
XLogP3
1.4
Consensus LogP
1.22
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.5

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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