![CAS 2174007-89-5 Carbamic acid, N-[[4-(hydroxymethyl)-2-oxabicyclo[2.1.1]hex-1-yl]methyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2174007-89-5.png)
CAS RN: 2174007-89-5
Carbamic acid, N-[[4-(hydroxymethyl)-2-oxabicyclo[2.1.1]hex-1-yl]methyl]-, 1,1-dimethylethyl ester
- Product code: SSC-105004
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: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2174007-89-5 / tert-butyl N-[[4-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]methyl]carbamate
Basic Information
CAS
2174007-89-5
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)(CO2)CO
InChI
InChI=1S/C12H21NO4/c1-10(2,3)17-9(15)13-6-12-4-11(5-12,7-14)8-16-12/h14H,4-8H2,1-3H3,(H,13,15)
InChIKey
OYVPBXQCMHWRMT-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
61.67
TPSA
67.79
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
0.4
Consensus LogP
0.79
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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