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CAS 186204-37-5 (3aR,7aR)-4′-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1′-piperaziniuM] Methanesulfonate molecular structure lightbox
CAS RN: 186204-37-5

(3aR,7aR)-4′-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1′-piperaziniuM] Methanesulfonate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250619 100g In stock Shenzhen Inquiry
Batchno.20250513 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
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  • Product code: starshine_CAS186204-37-5
  • Purity/Analytical Methods: >99.0%
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186204-37-5 / 3-[(3aR,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;methanesulfonate

Standard CAS: 186204-37-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
186204-37-5
Multi CAS
No
Molecular Formula
C20H29N3O3S2
Molecular Weight
423.600000
Exact Mass
423.165034
SMILES
CS(=O)(=O)[O-].C1CC[C@H]2C[N+]3(CCN(CC3)C4=NSC5=CC=CC=C54)C[C@@H]2C1
InChI
InChI=1S/C19H26N3S.CH4O3S/c1-2-6-16-14-22(13-15(16)5-1)11-9-21(10-12-22)19-17-7-3-4-8-18(17)23-20-19;1-5(2,3)4/h3-4,7-8,15-16H,1-2,5-6,9-14H2;1H3,(H,2,3,4)/q+1;/p-1/t15-,16-;/m0./s1
InChIKey
DCZWVXNDLGWVAS-MOGJOVFKSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
112.63
TPSA
73.33

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation] H336 (50%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H351 (50%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P362+P364, P403+P233, P405, and P501

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