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CAS 1344876-77-2 1-CinnaMoyl-3-hydroxypyrrolidine molecular structure lightbox
CAS RN: 1344876-77-2

1-CinnaMoyl-3-hydroxypyrrolidine

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Batchno.20260516 5mg Out of stock Inquiry
  • Product code: starshine_CAS1344876-77-2
  • Purity/Analytical Methods: >99.0%
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1344876-77-2 / (E)-1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one

Standard CAS: 1344876-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1344876-77-2
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
C1CN(CC1O)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c15-12-8-9-14(10-12)13(16)7-6-11-4-2-1-3-5-11/h1-7,12,15H,8-10H2/b7-6+
InChIKey
FHARWVZPAKTDJR-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.68
TPSA
40.54

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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