CAS RN: 1036262-54-0
tert-butyl (2S,4S)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
- Product code: SSC-005195
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, 10g, 25g
- Available purity: >96%
- 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 |
|---|---|---|---|---|
| 0.1g | >96% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >96% | 1 In Stock | Hong Kong | Inquiry |
| 1g | >96% | 1 In Stock | Shanghai | Inquiry |
| 5g | >96% | 1 In Stock | Shenzhen | Inquiry |
| 10g | >96% | 1 In Stock | Beijing | Inquiry |
| 25g | >96% | 0 Out of Stock | Shenzhen | Inquiry |
1036262-54-0 / tert-butyl (2S,4S)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
RefChem:874785 | rac-tert-butyl (2R,4R)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate | 898-107-8
Basic Information
CAS
1036262-54-0
Multi CAS
Yes
Molecular Formula
C10H19NO4
Molecular Weight
217.260000
Exact Mass
217.131408
SMILES
CC(C)(C)OC(=O)N1[C@@H](C[C@H]1CO)CO
InChI
InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-7(5-12)4-8(11)6-13/h7-8,12-13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKey
ZEVITVQAVGWZKZ-YUMQZZPRSA-N
Synonyms
RefChem:874785
rac-tert-butyl (2R,4R)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
898-107-8
tert-Butyl trans-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
Tert-butyl (2S,4S)-2,4-bis(hydroxymethyl)azetidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.44
TPSA
70
LogP / Solubility
WLOGP
0.35
MLOGP
0.31
Consensus LogP
0.22
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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