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CAS 885278-43-3 5-(4-CHLORO-3-METHYL-PHENYL)-2H-TETRAZOLE molecular structure lightbox
CAS RN: 885278-43-3

5-(4-CHLORO-3-METHYL-PHENYL)-2H-TETRAZOLE

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250617 100mg Out of stock Inquiry
Batchno.20251009 1g Out of stock Inquiry
Batchno.20251122 250mg Out of stock Inquiry
  • Product code: starshine_CAS885278-43-3
  • Purity/Analytical Methods: >99.0%
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885278-43-3 / 5-(4-chloro-3-methylphenyl)-2H-tetrazole

Standard CAS: 885278-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885278-43-3
Multi CAS
No
Molecular Formula
C8H7CLN4
Molecular Weight
194.620000
Exact Mass
194.035924
InChI
InChI=1S/C8H7ClN4/c1-5-4-6(2-3-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
ZUXHJWVZUVPRFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.36
TPSA
54.46

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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