![CAS 1630855-19-4 tert-butyl 5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630855-19-4.gif)
CAS RN: 1630855-19-4
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
- Product code: SSC-070723
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, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- 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.
1630855-19-4 / tert-butyl 5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
Basic Information
CAS
1630855-19-4
Multi CAS
No
Molecular Formula
C11H19NO3
Molecular Weight
213.270000
Exact Mass
213.136493
SMILES
CC(C)(C)OC(=O)N1CCC2(C1C2)CO
InChI
InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-5-4-11(7-13)6-8(11)12/h8,13H,4-7H2,1-3H3
InChIKey
ILVWYZYLTRYTDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.48
TPSA
49.77
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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