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CAS 2306247-09-4 hydrochloride molecular structure lightbox
CAS RN: 2306247-09-4

hydrochloride

  • Product code: SSC-112120
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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: >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 2306247-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

2306247-09-4 / 3-bromocyclobutan-1-amine;hydrochloride

Standard CAS: 2306247-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306247-09-4
Multi CAS
No
Molecular Formula
C4H9BrClN
Molecular Weight
186.480000
Exact Mass
184.960690
SMILES
C1C(CC1Br)N.Cl
InChI
InChI=1S/C4H8BrN.ClH/c5-3-1-4(6)2-3;/h3-4H,1-2,6H2;1H
InChIKey
XAFMLYRZANCGNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.17
TPSA
26.02

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.94

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

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