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CAS 1044924-69-7 1-[(4-BROMOPHENYL)METHYL]-AZETIDINE molecular structure lightbox
CAS RN: 1044924-69-7

1-[(4-BROMOPHENYL)METHYL]-AZETIDINE

  • Product code: SSC-006304
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1044924-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

1044924-69-7 / 1-[(4-bromophenyl)methyl]azetidine

1-(4-Bromobenzyl)azetidine | 1-[(4-bromophenyl)methyl]azetidine | MFCD11849016

Standard CAS: 1044924-69-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1044924-69-7
Multi CAS
Yes
Molecular Formula
C10H12BrN
Molecular Weight
226.110000
Exact Mass
225.015310
SMILES
C1CN(C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C10H12BrN/c11-10-4-2-9(3-5-10)8-12-6-1-7-12/h2-5H,1,6-8H2
InChIKey
JLVSQPNCKCZXBK-UHFFFAOYSA-N
Synonyms
1-(4-Bromobenzyl)azetidine 1-[(4-bromophenyl)methyl]azetidine MFCD11849016 1-(4-Bromobenzyl)-azetidine SCHEMBL1241202

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.04
TPSA
3.24

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.21

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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