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CAS 827316-43-8 3-Iodo-1H-pyrazole-4-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 827316-43-8

3-Iodo-1H-pyrazole-4-carboxylic acid ethyl ester

  • Product code: SSC-190788
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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: 1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 827316-43-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry
100g >95% 0 Out of Stock Shanghai Inquiry

827316-43-8 / ethyl 5-iodo-1H-pyrazole-4-carboxylate

Standard CAS: 827316-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
827316-43-8
Multi CAS
No
Molecular Formula
C6H7In2O2
Molecular Weight
266.040000
Exact Mass
265.955230
InChI
InChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChIKey
GCZGLIKEVZAURZ-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
1.1
Consensus LogP
1.12
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

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