CAS RN: 77-36-1
Chlortalidone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS77-36-1
- Purity/Analytical Methods: >99.0%
77-36-1 / 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
Basic Information
CAS
77-36-1
Multi CAS
Yes
Molecular Formula
C14H11CLN2O4S
Molecular Weight
338.800000
Exact Mass
338.012806
InChI
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
InChIKey
JIVPVXMEBJLZRO-UHFFFAOYSA-N
Physical Properties
Melting Point
Dec 224-226 °C. Melting point range may extend from 218 to 264 °C on slow heating.
218 - 264 °C
Physical Description
Solid
Appearance
Crystals from 50% acetic acid
WHITE TO YELLOWISH-WHITE CRYSTALLINE POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.73
TPSA
109.49
LogP / Solubility
WLOGP
0.92
MLOGP
0.83
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-4.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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