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CAS 1203681-52-0 tert-butyl 3-(4-bromophenyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1203681-52-0

tert-butyl 3-(4-bromophenyl)azetidine-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-021260
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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: 0.1g, 0.25g, 1g
  • 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 1203681-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shenzhen Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1203681-52-0 / tert-butyl 3-(4-bromophenyl)azetidine-1-carboxylate

tert-butyl 3-(4-bromophenyl)azetidine-1-carboxylate | MFCD11223585 | 1-Boc-3-(4-bromophenyl)azetidine

Standard CAS: 1203681-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203681-52-0
Multi CAS
No
Molecular Formula
C14H18BrNO2
Molecular Weight
312.200000
Exact Mass
311.052090
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-11(9-16)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKey
JBAYRFVIYCKUHT-UHFFFAOYSA-N
Synonyms
tert-butyl 3-(4-bromophenyl)azetidine-1-carboxylate MFCD11223585 1-Boc-3-(4-bromophenyl)azetidine N-BOC-3-(4-BROMOPHENYL)AZETIDINE 1-Azetidinecarboxylic acid, 3-(4-bromophenyl)-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
74.69
TPSA
29.54

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3.3
Consensus LogP
3.47
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

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

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