![CAS 180046-90-6 trans-4-[(Boc-amino)methyl]cyclohexanecarbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180046-90-6.gif)
CAS RN: 180046-90-6
trans-4-[(Boc-amino)methyl]cyclohexanecarbaldehyde
- Product code: SSC-080449
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: 1g, 0.1g, 0.25g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 3 In Stock | Beijing | Inquiry |
| 5g | >95% | 3 In Stock | Beijing | Inquiry |
| 10g | >95% | 3 In Stock | Beijing | Inquiry |
180046-90-6 / tert-butyl N-[(4-formylcyclohexyl)methyl]carbamate
Basic Information
CAS
180046-90-6
Multi CAS
No
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
SMILES
CC(C)(C)OC(=O)NCC1CCC(CC1)C=O
InChI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h9-11H,4-8H2,1-3H3,(H,14,16)
InChIKey
NYVWCWFKYRHGOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.75
TPSA
55.4
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
1.9
Consensus LogP
2.21
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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