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CAS 133-67-5 Trichloromethiazide molecular structure lightbox
CAS RN: 133-67-5

Trichloromethiazide

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251228 1g In stock Shanghai Inquiry
Batchno.20250725 1g In stock Shanghai, Shandong Inquiry
Batchno.20260403 25g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260109 5g In stock Shanghai, Chengdu Inquiry
Batchno.20250510 5g In stock Shanghai Inquiry
  • Product code: ICTT1318
  • Purity/Analytical Methods: >99.0%(T)
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133-67-5 / 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

Standard CAS: 133-67-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
133-67-5
Multi CAS
No
Molecular Formula
C8H8Cl3N3O4S2
Molecular Weight
380.700000
Exact Mass
378.902181
SMILES
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
InChIKey
LMJSLTNSBFUCMU-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
Appearance
CRYSTALS FROM METHANOL + ACETONE + WATER WHITE, CRYSTALLINE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
76.05
TPSA
118.36

LogP / Solubility

WLOGP
0.82
MLOGP
0.74
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.46

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
2

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (95.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (95.1%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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