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CAS 85345-11-5 1-(4-FORMYLPHENYL)PIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 85345-11-5

1-(4-FORMYLPHENYL)PIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS85345-11-5
  • Purity/Analytical Methods: >99.0%
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85345-11-5 / ethyl 1-(2-formylphenyl)piperidine-4-carboxylate

Standard CAS: 85345-11-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85345-11-5
Multi CAS
Yes
Molecular Formula
C15H19NO3
Molecular Weight
261.320000
Exact Mass
261.136493
InChI
InChI=1S/C15H19NO3/c1-2-19-15(18)13-7-9-16(10-8-13)14-5-3-12(11-17)4-6-14/h3-6,11,13H,2,7-10H2,1H3
InChIKey
UGKTXIIGWGWGNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
73.4
TPSA
46.61

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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