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CAS 145162-36-3 1H-Pyrrole-2-carboxylicacid,3-amino-4-cyano-1-methyl-,ethylester(9CI) molecular structure lightbox
CAS RN: 145162-36-3

1H-Pyrrole-2-carboxylicacid,3-amino-4-cyano-1-methyl-,ethylester(9CI)

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Batchno.20250802 100mg Out of stock Inquiry
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  • Product code: starshine_CAS145162-36-3
  • Purity/Analytical Methods: >99.0%
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145162-36-3 / ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate

Standard CAS: 145162-36-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145162-36-3
Multi CAS
No
Molecular Formula
C9H11N3O2
Molecular Weight
193.200000
Exact Mass
193.085127
SMILES
CCOC(=O)C1=C(C(=CN1C)C#N)N
InChI
InChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5-12(8)2/h5H,3,11H2,1-2H3
InChIKey
LXXYJUNJQOUNHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.5
TPSA
81.04

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.8
Consensus LogP
0.68
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.43

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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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