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CAS 1153949-11-1 1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine molecular structure lightbox
CAS RN: 1153949-11-1

1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260504 100g In stock Inquiry
Batchno.20260421 1g In stock Inquiry
Batchno.20250109 250mg In stock Inquiry
Batchno.20251210 25g In stock Inquiry
Batchno.20251027 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-015148
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1153949-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

1153949-11-1 / tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate

1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine | RefChem:428693 | 831-421-5

Standard CAS: 1153949-11-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1153949-11-1
Multi CAS
Yes
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
SMILES
CC(C)(C)OC(=O)N1CC(=CC#N)C1
InChI
InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3
InChIKey
BESFCRTTXQYNBW-UHFFFAOYSA-N
Synonyms
1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine RefChem:428693 831-421-5 tert-Butyl 3-(cyanomethylene)azetidine-1-carboxylate 1-Boc-3-(cyanomethylene)azetidine

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.5
TPSA
53.33

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
0.3
Consensus LogP
1.16
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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