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CAS 91599-78-9 2-Butenoic acid, 3-amino-, 1-(phenylmethyl)-3-piperidinyl ester molecular structure lightbox
CAS RN: 91599-78-9

2-Butenoic acid, 3-amino-, 1-(phenylmethyl)-3-piperidinyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS91599-78-9
  • Purity/Analytical Methods: >99.0%
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91599-78-9 / (1-benzylpiperidin-3-yl) (E)-3-aminobut-2-enoate

Standard CAS: 91599-78-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91599-78-9
Multi CAS
Yes
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
InChI
InChI=1S/C16H22N2O2/c1-13(17)10-16(19)20-15-8-5-9-18(12-15)11-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12,17H2,1H3/b13-10+
InChIKey
FRGGELDLHZANRO-JLHYYAGUSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.78
TPSA
55.56

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.7
Consensus LogP
2.19
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.93

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

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