CAS RN: 1886994-07-5
Ethyl 3-bromo-1H-pyrazole-5-carboxylate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1886994-07-5
- Purity/Analytical Methods: >99.0%
1886994-07-5 / ethyl 5-bromo-1H-pyrazole-3-carboxylate
Basic Information
CAS
1886994-07-5
Multi CAS
No
Molecular Formula
C6H7BrN2O2
Molecular Weight
219.040000
Exact Mass
217.969090
SMILES
CCOC(=O)C1=NNC(=C1)Br
InChI
InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
InChIKey
WTWIBLHEPZYWRK-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
42.24
TPSA
54.98
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.8
Consensus LogP
1.45
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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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![CAS 1887014-14-3 5-[[(1R)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxo-pyridine-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1887014-14-3.gif)
