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CAS 106859-45-4 3-Methylsulfonyl-azetidine HCl molecular structure lightbox
CAS RN: 106859-45-4

3-Methylsulfonyl-azetidine HCl

  • Product code: SSC-008354
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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 106859-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

106859-45-4 / (1-benzhydrylazetidin-3-yl) methanesulfonate;hydrochloride

1-Benzhydrylazetidin-3-yl methanesulfonate hydrochloride | 1-(diphenylmethyl)azetidin-3-yl methanesulfonate hydrochloride | 1-Benzhydryl-3-azetidinyl Methanesulfonate Hydrochloride

Standard CAS: 106859-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106859-45-4
Multi CAS
Yes
Molecular Formula
C17H20ClNO3S
Molecular Weight
353.900000
Exact Mass
353.085242
SMILES
CS(=O)(=O)OC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl
InChI
InChI=1S/C17H19NO3S.ClH/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11,16-17H,12-13H2,1H3;1H
InChIKey
DXAQJQZXXOCUIM-UHFFFAOYSA-N
Synonyms
1-Benzhydrylazetidin-3-yl methanesulfonate hydrochloride 1-(diphenylmethyl)azetidin-3-yl methanesulfonate hydrochloride 1-Benzhydryl-3-azetidinyl Methanesulfonate Hydrochloride MFCD00509408 SB50759

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.26
TPSA
46.61

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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