CAS RN: 1159976-87-0
1-(4-broMo-2-chlorophenyl)-N,N-diMethylMethanaMine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1159976-87-0
- Purity/Analytical Methods: >99.0%
1159976-87-0 / 1-(4-bromo-2-chlorophenyl)-N,N-dimethylmethanamine
1-(4-bromo-2-chlorophenyl)-N,N-dimethylmethanamine | 4-Bromo-2-chloro-N,N-dimethyl-benzenemethanamine | MFCD06795893
Basic Information
CAS
1159976-87-0
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
CN(C)CC1=C(C=C(C=C1)Br)Cl
InChI
InChI=1S/C9H11BrClN/c1-12(2)6-7-3-4-8(10)5-9(7)11/h3-5H,6H2,1-2H3
InChIKey
JLWNFCWRKLVYQT-UHFFFAOYSA-N
Synonyms
1-(4-bromo-2-chlorophenyl)-N,N-dimethylmethanamine
4-Bromo-2-chloro-N,N-dimethyl-benzenemethanamine
MFCD06795893
[(4-bromo-2-chlorophenyl)methyl]dimethylamine
SCHEMBL30643153
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.54
TPSA
3.24
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.99
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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