CAS RN: 1007128-19-9
5-(4-BROMO-2-METHYLPHENYL)-1H-TETRAZOLE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1007128-19-9
- Purity/Analytical Methods: >99.0%
1007128-19-9 / 5-(4-bromo-2-methylphenyl)-2H-tetrazole
5-(4-BROMO-2-METHYLPHENYL)-1H-TETRAZOLE | MFCD09025667 | 5-(4-bromo-2-methylphenyl)-2H-tetrazole
Basic Information
CAS
1007128-19-9
Multi CAS
No
Molecular Formula
C8H7BrN4
Molecular Weight
239.070000
Exact Mass
237.985410
SMILES
CC1=C(C=CC(=C1)Br)C2=NNN=N2
InChI
InChI=1S/C8H7BrN4/c1-5-4-6(9)2-3-7(5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
VTGSBWSDRVPXSC-UHFFFAOYSA-N
Synonyms
5-(4-BROMO-2-METHYLPHENYL)-1H-TETRAZOLE
MFCD09025667
5-(4-bromo-2-methylphenyl)-2H-tetrazole
5-(4-bromo-2-methylphenyl)-1H-1,2,3,4-tetrazole
LCZC2577
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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