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CAS 1864074-80-5 3-(4-bromobenzoyl)azetidine hydrochloride molecular structure lightbox
CAS RN: 1864074-80-5

3-(4-bromobenzoyl)azetidine hydrochloride

  • Product code: SSC-086515
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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 1864074-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1864074-80-5 / azetidin-3-yl-(4-bromophenyl)methanone;hydrochloride

Standard CAS: 1864074-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864074-80-5
Multi CAS
No
Molecular Formula
C10H11BrClNO
Molecular Weight
276.560000
Exact Mass
274.971250
SMILES
C1C(CN1)C(=O)C2=CC=C(C=C2)Br.Cl
InChI
InChI=1S/C10H10BrNO.ClH/c11-9-3-1-7(2-4-9)10(13)8-5-12-6-8;/h1-4,8,12H,5-6H2;1H
InChIKey
RBOBLVAZCZRKNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.08
TPSA
29.1

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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