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CAS 108724-14-7 1,4-Thiazepane hydrochloride molecular structure lightbox
CAS RN: 108724-14-7

1,4-Thiazepane hydrochloride

  • Product code: SSC-010005
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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
  • Available purity: >95%
  • 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 108724-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

108724-14-7 / 1,4-thiazepane;hydrochloride

1,4-thiazepane hydrochloride | Hexahydro-1,4-thiazepine hydrochloride | 1,4-thiazepane hcl

Standard CAS: 108724-14-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108724-14-7
Multi CAS
Yes
Molecular Formula
C5H12ClNS
Molecular Weight
153.670000
Exact Mass
153.037898
SMILES
C1CNCCSC1.Cl
InChI
InChI=1S/C5H11NS.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H
InChIKey
ZLVNOTVFTHJKBQ-UHFFFAOYSA-N
Synonyms
1,4-thiazepane hydrochloride Hexahydro-1,4-thiazepine hydrochloride 1,4-thiazepane hcl 1,4-thiazepane;hydrochloride MFCD11111967

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.06
TPSA
12.03

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.13
Consensus LogP
1.08
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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