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CAS 119647-69-7 ETHYL 4-ACETYL-1H-PYRROLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 119647-69-7

ETHYL 4-ACETYL-1H-PYRROLE-2-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119647-69-7
  • Purity/Analytical Methods: >99.0%
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119647-69-7 / ethyl 4-acetyl-1H-pyrrole-2-carboxylate

ETHYL 4-ACETYL-1H-PYRROLE-2-CARBOXYLATE | DTXSID70570689 | RefChem:343810

Standard CAS: 119647-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119647-69-7
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
CCOC(=O)C1=CC(=CN1)C(=O)C
InChI
InChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h4-5,10H,3H2,1-2H3
InChIKey
PHZSCVNFRGWVRI-UHFFFAOYSA-N
Synonyms
ETHYL 4-ACETYL-1H-PYRROLE-2-CARBOXYLATE DTXSID70570689 RefChem:343810 DTXCID40521461 1H-Pyrrole-2-carboxylic acid, 4-acetyl-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.75
TPSA
59.16

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
0.9
Consensus LogP
1.17
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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