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CAS 1228581-13-2 tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1228581-13-2

tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

  • Product code: SSC-026473
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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: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1228581-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

1228581-13-2 / tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

Standard CAS: 1228581-13-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1228581-13-2
Multi CAS
No
Molecular Formula
C10H16N2O3
Molecular Weight
212.250000
Exact Mass
212.116092
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CO)C#N
InChI
InChI=1S/C10H16N2O3/c1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h13H,5-7H2,1-3H3
InChIKey
PBBOGMQFWAYUKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.94
TPSA
73.56

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
-0.3
Consensus LogP
0.36
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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