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CAS 129482-45-7 4-benzyl-2-(chloromethyl)-1,4-oxazepane(SALTDATA: FREE) molecular structure lightbox
CAS RN: 129482-45-7

4-benzyl-2-(chloromethyl)-1,4-oxazepane(SALTDATA: FREE)

  • Product code: SSC-036476
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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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 12
  • 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 129482-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Shenzhen Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g -- 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g -- 2 In Stock Hong Kong Inquiry
5g >95% 2 In Stock Shenzhen Inquiry
10g -- 2 In Stock Shenzhen Inquiry
10g >95% 2 In Stock Shanghai Inquiry
25g -- 1 In Stock Shanghai Inquiry
25g >95% 1 In Stock Hong Kong Inquiry

129482-45-7 / 4-benzyl-2-(chloromethyl)-1,4-oxazepane

Standard CAS: 129482-45-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129482-45-7
Multi CAS
No
Molecular Formula
C13H18ClNO
Molecular Weight
239.740000
Exact Mass
239.107692
SMILES
C1CN(CC(OC1)CCl)CC2=CC=CC=C2
InChI
InChI=1S/C13H18ClNO/c14-9-13-11-15(7-4-8-16-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKey
WMNCXGQXIYXQLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.8
TPSA
12.47

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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