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CAS 111043-52-8 1-(4-Methoxybenzyl)-3-azetidinol molecular structure lightbox
CAS RN: 111043-52-8

1-(4-Methoxybenzyl)-3-azetidinol

  • Product code: SSC-011933
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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 111043-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

111043-52-8 / 1-[(4-methoxyphenyl)methyl]azetidin-3-ol

1-[(4-methoxyphenyl)methyl]azetidin-3-ol | 1-(4-Methoxybenzyl)-3-azetidinol | MFCD12546251

Standard CAS: 111043-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111043-52-8
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
COC1=CC=C(C=C1)CN2CC(C2)O
InChI
InChI=1S/C11H15NO2/c1-14-11-4-2-9(3-5-11)6-12-7-10(13)8-12/h2-5,10,13H,6-8H2,1H3
InChIKey
GDVPFRRDMUZZTR-UHFFFAOYSA-N
Synonyms
1-[(4-methoxyphenyl)methyl]azetidin-3-ol 1-(4-Methoxybenzyl)-3-azetidinol MFCD12546251 1-(4-methoxybenzyl)azetidin-3-ol SCHEMBL2918073

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.28
TPSA
32.7

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.9
Consensus LogP
0.85
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-3.28

Drug-likeness / Medicinal Chemistry

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

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