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CAS 1461708-35-9 2-(3-Bromophenyl)azetidine hydrochloride molecular structure lightbox
CAS RN: 1461708-35-9

2-(3-Bromophenyl)azetidine hydrochloride

  • Product code: SSC-057265
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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 1461708-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1461708-35-9 / 2-(3-bromophenyl)azetidine;hydrochloride

Standard CAS: 1461708-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1461708-35-9
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
C1CNC1C2=CC(=CC=C2)Br.Cl
InChI
InChI=1S/C9H10BrN.ClH/c10-8-3-1-2-7(6-8)9-4-5-11-9;/h1-3,6,9,11H,4-5H2;1H
InChIKey
LTPQPMVNKHTADW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.75
TPSA
12.03

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.91
Consensus LogP
2.79
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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