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CAS 135-09-1 HYDROFLUMETHIAZIDE molecular structure lightbox
CAS RN: 135-09-1

HYDROFLUMETHIAZIDE

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Batchno.20260108 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS135-09-1
  • Purity/Analytical Methods: >99.0%
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135-09-1 / 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

Standard CAS: 135-09-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
135-09-1
Multi CAS
No
Molecular Formula
C8H8F3N3O4S2
Molecular Weight
331.300000
Exact Mass
330.990833
SMILES
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
InChI
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChIKey
DMDGGSIALPNSEE-UHFFFAOYSA-N

Physical Properties

Melting Point
272-273 272-273 °C 272 - 273 °C
Physical Description
Solid
Appearance
CRYSTALS White to cream colored, finely divided, crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
61.63
TPSA
118.36

LogP / Solubility

WLOGP
0.01
MLOGP
0.03
XLogP3
0.4
Consensus LogP
0.15
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-4.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (97.6%): 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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