CAS RN: 1886994-04-2
ethyl 3-amino-1H-pyrazole-5-carboxylate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1886994-04-2
- Purity/Analytical Methods: >99.0%
1886994-04-2 / ethyl 3-amino-1H-pyrazole-5-carboxylate
Basic Information
CAS
1886994-04-2
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
CCOC(=O)C1=CC(=NN1)N
InChI
InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H3,7,8,9)
InChIKey
CPQKGGOPHDHAMN-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
4
H-bond donors
2
Molar refractivity
38.96
TPSA
81
LogP / Solubility
WLOGP
0.17
MLOGP
0.14
XLogP3
0.4
Consensus LogP
0.24
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
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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