CAS RN: 58-94-6
Chlorothiazide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTC2259
- Purity/Analytical Methods: >97.0%(T)(HPLC)
58-94-6 / 6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Basic Information
CAS
58-94-6
Multi CAS
No
Molecular Formula
C7H6CLN3O4S2
Molecular Weight
295.700000
Exact Mass
294.948826
InChI
InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey
JBMKAUGHUNFTOL-UHFFFAOYSA-N
Physical Properties
Melting Point
648 to 649 °F (Decomposes) (NTP, 1992)
342.5-343
Decomposes at 342.5-343 °C
350 °C
Physical Description
Crystals; white powder. (NTP, 1992)
Solid
Appearance
Crystals
WHITE OR PRACTICALLY WHITE
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.13
TPSA
118.69
LogP / Solubility
WLOGP
0.13
MLOGP
0.13
XLogP3
-0.2
Consensus LogP
0.02
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.81
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)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
