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CAS 1062158-63-7 Isa-NHC molecular structure lightbox
CAS RN: 1062158-63-7

Isa-NHC

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Batchno.20250306 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1062158-63-7
  • Purity/Analytical Methods: >99.0%
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1062158-63-7 / 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate

3-Mesityl-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-3-ium perchlorate | 3-(2,4,6-Trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate | SCHEMBL31285107

Standard CAS: 1062158-63-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1062158-63-7
Multi CAS
No
Molecular Formula
C17H22ClNO4S
Molecular Weight
371.900000
Exact Mass
371.095807
SMILES
CC1=CC(=C(C(=C1)C)[N+]2=CSC3=C2CCCCC3)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C17H22NS.ClHO4/c1-12-9-13(2)17(14(3)10-12)18-11-19-16-8-6-4-5-7-15(16)18;2-1(3,4)5/h9-11H,4-8H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
NYWYDMVZQBQLOV-UHFFFAOYSA-M
Synonyms
3-Mesityl-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-3-ium perchlorate 3-(2,4,6-Trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate SCHEMBL31285107 DTXSID10659260 CS-0167736

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
81.32
TPSA
96.12

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.45
XLogP3
-0.54
Consensus LogP
-0.51
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37

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
2.5

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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