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CAS 446-86-6 Azathioprine molecular structure lightbox
CAS RN: 446-86-6

Azathioprine

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9 package records8 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260203 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251209 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260611 250mg In stock Shanghai Inquiry
Batchno.20260622 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250302 5g Out of stock Inquiry
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Batchno.20250919 1ml In stock Inquiry
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Batchno.20250616 1g In stock Inquiry
Batchno.20260116 25g In stock Inquiry
Batchno.20260531 5g In stock Inquiry
  • Product code: ICTA2069
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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446-86-6 / 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine

Standard CAS: 446-86-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
446-86-6
Multi CAS
Yes
Molecular Formula
C9H7N7O2S
Molecular Weight
277.270000
Exact Mass
277.038194
InChI
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
LMEKQMALGUDUQG-UHFFFAOYSA-N

Physical Properties

Melting Point
469 to 471 °F (decomposes) (NTP, 1992) dec 243-244 °C 243.5 °C
Physical Description
Azathioprine appears as pale yellow crystals or yellowish powder. Decomposes at 243-244 °C. Used for the treatment of rheumatoid arthritis. A known carcinogen. Solid
Appearance
Pale yellow crystals from 50% aq acetone
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
65.67
TPSA
115.42

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
0.1
Consensus LogP
0.76
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-3.6

Drug-likeness / Medicinal Chemistry

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

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