CAS RN: 326912-89-4
5-(3-BROMO-4-METHYL-PHENYL)-2H-TETRAZOLE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS326912-89-4
- Purity/Analytical Methods: >99.0%
326912-89-4 / 5-(3-bromo-4-methylphenyl)-2H-tetrazole
Basic Information
CAS
326912-89-4
Multi CAS
Yes
Molecular Formula
BC8H7Rn4
Molecular Weight
239.070000
Exact Mass
237.985410
InChI
InChI=1S/C8H7BrN4/c1-5-2-3-6(4-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
DDTMWVWPEPRPBC-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
52.05
TPSA
54.46
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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