CAS RN: 2095250-24-9
tert-butyl trans-3-hydroxy-2-methylazetidine-1-carboxylate
- Product code: SSC-099284
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
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2095250-24-9 / tert-butyl (2R,3S)-3-hydroxy-2-methylazetidine-1-carboxylate
Basic Information
CAS
2095250-24-9
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
C[C@@H]1[C@H](CN1C(=O)OC(C)(C)C)O
InChI
InChI=1S/C9H17NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6-7,11H,5H2,1-4H3/t6-,7+/m1/s1
InChIKey
OBLFUJCDADLZAJ-RQJHMYQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.41
TPSA
49.77
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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