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CAS 1339688-91-3 N-(3-Bromobenzyl)oxetan-3-amine molecular structure lightbox
CAS RN: 1339688-91-3

N-(3-Bromobenzyl)oxetan-3-amine

  • Product code: SSC-041108
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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: 0.25g
  • 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 1339688-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1339688-91-3 / N-[(3-bromophenyl)methyl]oxetan-3-amine

Standard CAS: 1339688-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339688-91-3
Multi CAS
No
Molecular Formula
C10H12BrNO
Molecular Weight
242.110000
Exact Mass
241.010230
SMILES
C1C(CO1)NCC2=CC(=CC=C2)Br
InChI
InChI=1S/C10H12BrNO/c11-9-3-1-2-8(4-9)5-12-10-6-13-7-10/h1-4,10,12H,5-7H2
InChIKey
JAWOYLWYROVTQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.59
TPSA
21.26

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.82

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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