CAS RN: 1873364-08-9
3,6-Dibromo-9-(3,5-dimethylphenyl)-9H-carbazole
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: ICTD5421
- Purity/Analytical Methods: >97.0%(HPLC)(N)
1873364-08-9 / 3,6-dibromo-9-(3,5-dimethylphenyl)carbazole
Basic Information
CAS
1873364-08-9
Multi CAS
No
Molecular Formula
C20H15Br2N
Molecular Weight
429.100000
Exact Mass
428.955080
SMILES
CC1=CC(=CC(=C1)N2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)C
InChI
InChI=1S/C20H15Br2N/c1-12-7-13(2)9-16(8-12)23-19-5-3-14(21)10-17(19)18-11-15(22)4-6-20(18)23/h3-11H,1-2H3
InChIKey
ASACIWHKQZICTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
19
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
105.66
TPSA
4.93
LogP / Solubility
WLOGP
6.93
MLOGP
6.12
XLogP3
7.1
Consensus LogP
6.72
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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![CAS 946491-48-1 3,6-Dibromo-9-[4-(2-ethylhexyloxy)phenyl]-9H-carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5342-jpgcontextbwfzdgvyfhjvb3r8mzuzmzj8aw1hz2uvanblz3xomtqvadg4lzg5mzaznjg0odc0ntqvrduzndiuanbnfgu2mdaxnmy5yjhlmjkyotqwytiwmmfjmjfhzjgxotyyymzimwrjotrmzwywnjixndjhztq0mmixntc5ymq5yji.jpeg)
