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CAS 1181458-46-7 2-Benzothiazolamine, 6-ethyl-4,5,6,7-tetrahydro-, hydrochloride (1:1) molecular structure lightbox
CAS RN: 1181458-46-7

2-Benzothiazolamine, 6-ethyl-4,5,6,7-tetrahydro-, hydrochloride (1:1)

  • Product code: SSC-017964
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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 1181458-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1181458-46-7 / 6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride | RefChem:543003 | 2-Benzothiazolamine, 6-ethyl-4,5,6,7-tetrahydro-, hydrochloride (1:1)

Standard CAS: 1181458-46-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1181458-46-7
Multi CAS
No
Molecular Formula
C9H15ClN2S
Molecular Weight
218.750000
Exact Mass
218.064447
SMILES
CCC1CCC2=C(C1)SC(=N2)N.Cl
InChI
InChI=1S/C9H14N2S.ClH/c1-2-6-3-4-7-8(5-6)12-9(10)11-7;/h6H,2-5H2,1H3,(H2,10,11);1H
InChIKey
WBACAUGJHGDOTP-UHFFFAOYSA-N
Synonyms
6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride RefChem:543003 2-Benzothiazolamine, 6-ethyl-4,5,6,7-tetrahydro-, hydrochloride (1:1) 101-667-1 6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.58
TPSA
38.91

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.66
Consensus LogP
2.55
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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