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CAS 59-66-5 Acetazolamide molecular structure lightbox
CAS RN: 59-66-5

Acetazolamide

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Batch No.PackageAvailabilityInquiry
Batchno.20251106 1ml In stock Inquiry
  • Product code: ICTA2598
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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59-66-5 / N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

Standard CAS: 59-66-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
59-66-5
Multi CAS
Yes
Molecular Formula
C4H6N4O3S2
Molecular Weight
222.300000
Exact Mass
221.988132
InChI
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKey
BZKPWHYZMXOIDC-UHFFFAOYSA-N

Physical Properties

Melting Point
496 to 498 °F (effervescence) (NTP, 1992) 258-259 °C (EFFERVESCENCE) 260.5 °C
Physical Description
Acetazolamide appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992) Solid
Appearance
CRYSTALS FROM WATER WHITE TO FAINTLY YELLOWISH WHITE, CRYSTALLINE, POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
45.59
TPSA
115.04

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.75
XLogP3
-0.3
Consensus LogP
-0.64
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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