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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1428233-61-7 / 7-methyl-1,4-thiazepane
Basic Information
CAS
1428233-61-7
Multi CAS
No
Molecular Formula
C6H13NS
Molecular Weight
131.240000
Exact Mass
131.076871
SMILES
CC1CCNCCS1
InChI
InChI=1S/C6H13NS/c1-6-2-3-7-4-5-8-6/h6-7H,2-5H2,1H3
InChIKey
VBNZYCQGFMZEMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.41
TPSA
12.03
LogP / Solubility
WLOGP
1.1
MLOGP
0.96
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, and P501
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