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CAS 1188890-36-9 CL-82198 molecular structure lightbox
CAS RN: 1188890-36-9

CL-82198

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6 package records5 with current stock2 grade groups
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Batchno.20251021 100mg In stock Inquiry
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Batchno.20260409 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1188890-36-9
  • Purity/Analytical Methods: >99.0%
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1188890-36-9 / N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide;hydrochloride

CL 82198 hydrochloride | N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride | MFCD09753278

Standard CAS: 1188890-36-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1188890-36-9
Multi CAS
Yes
Molecular Formula
C17H23ClN2O3
Molecular Weight
338.800000
Exact Mass
338.139720
SMILES
C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2.Cl
InChI
InChI=1S/C17H22N2O3.ClH/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19;/h1-2,5-6,13H,3-4,7-12H2,(H,18,20);1H
InChIKey
PIOACXKZWXHBRB-UHFFFAOYSA-N
Synonyms
CL 82198 hydrochloride N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride MFCD09753278 CL-82198 hydrochloride N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.29
TPSA
54.71

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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