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CAS 558443-53-1 Carbamic acid, [1-(2-hydroxyethyl)-4-piperidinyl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 558443-53-1

Carbamic acid, [1-(2-hydroxyethyl)-4-piperidinyl]-, 1,1-dimethylethyl ester (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS558443-53-1
  • Purity/Analytical Methods: >99.0%
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558443-53-1 / tert-butyl N-[1-(2-hydroxyethyl)piperidin-4-yl]carbamate

Standard CAS: 558443-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
558443-53-1
Multi CAS
No
Molecular Formula
C12H24N2O3
Molecular Weight
244.330000
Exact Mass
244.178693
InChI
InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)13-10-4-6-14(7-5-10)8-9-15/h10,15H,4-9H2,1-3H3,(H,13,16)
InChIKey
DDAYUMXPDZXTIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.92
TPSA
61.8

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.8
Consensus LogP
0.88
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.52

Drug-likeness / Medicinal Chemistry

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

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