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CAS 21557-09-5 4-(1-PYRROLIDINO)ACETOPHENONE molecular structure lightbox
CAS RN: 21557-09-5

4-(1-PYRROLIDINO)ACETOPHENONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21557-09-5
  • Purity/Analytical Methods: >99.0%
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21557-09-5 / 1-(4-pyrrolidin-1-ylphenyl)ethanone

Standard CAS: 21557-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21557-09-5
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
SMILES
CC(=O)C1=CC=C(C=C1)N2CCCC2
InChI
InChI=1S/C12H15NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
InChIKey
WNRFELFKDNNURJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.89
TPSA
20.31

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.11

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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