CAS RN: 114895-17-9
Benzene, 1,2,3-tribromo-5-(1,1-dimethylethyl)-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS114895-17-9
- Purity/Analytical Methods: >99.0%
114895-17-9 / 1,2,3-tribromo-5-tert-butylbenzene
1,2,3-Tribromo-5-(tert-butyl)benzene | MFCD33403885 | C10H11Br3
Basic Information
CAS
114895-17-9
Multi CAS
No
Molecular Formula
C10H11Br3
Molecular Weight
370.910000
Exact Mass
369.839040
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)Br)Br
InChI
InChI=1S/C10H11Br3/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKey
LUZDLMOAMLFWLZ-UHFFFAOYSA-N
Synonyms
1,2,3-Tribromo-5-(tert-butyl)benzene
MFCD33403885
C10H11Br3
SCHEMBL22225306
1,2,3-Tribromo-5-tert-Butylbenzene
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
Molar refractivity
68.24
TPSA
0.0000
LogP / Solubility
WLOGP
5.27
MLOGP
4.66
XLogP3
5.7
Consensus LogP
5.21
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
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)
-1.24
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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