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CAS 1041026-55-4 [3-(Bromomethyl)-1-tosylazetidin-3-yl]methanol molecular structure lightbox
CAS RN: 1041026-55-4

[3-(Bromomethyl)-1-tosylazetidin-3-yl]methanol

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 100mg In stock Inquiry
Batchno.20250827 1g In stock Inquiry
Batchno.20250922 250mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 200mg Out of stock 30 business days Inquiry
  • Product code: SSC-005875
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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 1041026-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1041026-55-4 / [3-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-3-yl]methanol

(3-(Bromomethyl)-1-tosylazetidin-3-yl)methanol | [3-(Bromomethyl)-1-tosylazetidin-3-yl]methanol | RefChem:399630

Standard CAS: 1041026-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1041026-55-4
Multi CAS
No
Molecular Formula
C12H16BrNO3S
Molecular Weight
334.230000
Exact Mass
333.003430
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)(CO)CBr
InChI
InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
InChIKey
KQQMWQUXNMGDNO-UHFFFAOYSA-N
Synonyms
(3-(Bromomethyl)-1-tosylazetidin-3-yl)methanol [3-(Bromomethyl)-1-tosylazetidin-3-yl]methanol RefChem:399630 807-838-3 (3-(Bromomethyl)-1-(p-toluenesulfonyl)azetidin-3-yl)methanol

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.25
TPSA
57.61

LogP / Solubility

WLOGP
1.37
MLOGP
1.22
XLogP3
1.4
Consensus LogP
1.33
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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