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CAS 101421-20-9 1,2,3,4-tetrabromo-5-methylbenzene molecular structure lightbox
CAS RN: 101421-20-9

1,2,3,4-tetrabromo-5-methylbenzene

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250721 100mg In stock Shanghai Inquiry
Batchno.20260428 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101421-20-9
  • Purity/Analytical Methods: >99.0%
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101421-20-9 / 1,2,3,4-tetrabromo-5-methylbenzene

1,2,3,4-tetrabromo-5-methylbenzene | RefChem:214392 | Benzene, 1,2,3,4-tetrabromo-5-methyl-

Standard CAS: 101421-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101421-20-9
Multi CAS
No
Molecular Formula
C7H4Br4
Molecular Weight
407.720000
Exact Mass
407.700550
SMILES
CC1=CC(=C(C(=C1Br)Br)Br)Br
InChI
InChI=1S/C7H4Br4/c1-3-2-4(8)6(10)7(11)5(3)9/h2H,1H3
InChIKey
ZHMURHNGRUXDMO-UHFFFAOYSA-N
Synonyms
1,2,3,4-tetrabromo-5-methylbenzene RefChem:214392 Benzene, 1,2,3,4-tetrabromo-5-methyl- tetrabromotoluene C7H4Br4

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
61.98
TPSA
0.0000

LogP / Solubility

WLOGP
5.05
MLOGP
4.46
XLogP3
5.1
Consensus LogP
4.87
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

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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