[email protected]
CAS 72458-46-9 (2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol molecular structure lightbox
CAS RN: 72458-46-9

(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250614 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72458-46-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

72458-46-9 / (2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol

Standard CAS: 72458-46-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72458-46-9
Multi CAS
Yes
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
InChI
InChI=1S/C13H19NO4/c15-8-10-12(17)13(18)11(16)7-14(10)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/t10-,11+,12-,13-/m1/s1
InChIKey
BTIIGIMBIARTEA-YVECIDJPSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
65.75
TPSA
84.16

LogP / Solubility

WLOGP
-1.05
MLOGP
-0.92
XLogP3
-0.4
Consensus LogP
-0.79
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us