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CAS 1203681-56-4 3-(3-BROMOPHENYL)AZETIDINE molecular structure lightbox
CAS RN: 1203681-56-4

3-(3-BROMOPHENYL)AZETIDINE

  • Product code: SSC-021263
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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
  • Available purity: ≥95%
  • 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 1203681-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1203681-56-4 / 3-(3-bromophenyl)azetidine

3-(3-Bromophenyl)azetidine | MFCD11223583 | SCHEMBL19385073

Standard CAS: 1203681-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203681-56-4
Multi CAS
No
Molecular Formula
C9H10BrN
Molecular Weight
212.090000
Exact Mass
210.999660
SMILES
C1C(CN1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C9H10BrN/c10-9-3-1-2-7(4-9)8-5-11-6-8/h1-4,8,11H,5-6H2
InChIKey
WPOFMMYMUYTYGR-UHFFFAOYSA-N
Synonyms
3-(3-Bromophenyl)azetidine MFCD11223583 SCHEMBL19385073 SCHEMBL28079230 GS0536

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.75
TPSA
12.03

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2
Consensus LogP
2.01
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.5

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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