CAS RN: 1185318-69-7
3-BROMOTOLUENE-D7
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB889856
1185318-69-7 / 1-bromo-2,3,4,6-tetradeuterio-5-(trideuteriomethyl)benzene
3-Bromotoluene-d7 | 3-Methylbromobenzene-d7 | SCHEMBL17731973
Basic Information
CAS
1185318-69-7
Multi CAS
Yes
Molecular Formula
C7H7Br
Molecular Weight
178.080000
Exact Mass
177.017050
SMILES
[2H]C1=C(C(=C(C(=C1[2H])Br)[2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3/i1D3,2D,3D,4D,5D
InChIKey
WJIFKOVZNJTSGO-AAYPNNLASA-N
Synonyms
3-Bromotoluene-d7
3-Methylbromobenzene-d7
SCHEMBL17731973
AKOS015944731
CS-17559
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
38.88
TPSA
0.0000
LogP / Solubility
WLOGP
2.76
MLOGP
2.42
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
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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