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CAS 1417556-03-6 tert-butyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamate molecular structure lightbox
CAS RN: 1417556-03-6

tert-butyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

  • Product code: SSC-052385
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1417556-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1417556-03-6 / tert-butyl N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

Standard CAS: 1417556-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417556-03-6
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)NC12CCC(CC1)(OC2)CO
InChI
InChI=1S/C13H23NO4/c1-11(2,3)18-10(16)14-12-4-6-13(8-15,7-5-12)17-9-12/h15H,4-9H2,1-3H3,(H,14,16)
InChIKey
VOSMWHBBQKVJPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.34
TPSA
67.79

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
0.8
Consensus LogP
1.26
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

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

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