CAS RN: 1290039-73-4
1,3-Benzenediamine, 5-bromo-N1,N1,N3,N3-tetraphenyl-
- Product code: SSC-036194
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1290039-73-4 / 5-bromo-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
Basic Information
CAS
1290039-73-4
Multi CAS
No
Molecular Formula
C30H23BrN2
Molecular Weight
491.400000
Exact Mass
490.104460
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC(=CC(=C3)Br)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H23BrN2/c31-24-21-29(32(25-13-5-1-6-14-25)26-15-7-2-8-16-26)23-30(22-24)33(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H
InChIKey
MHHGZIWKFOLVJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
30
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
143.51
TPSA
6.48
LogP / Solubility
WLOGP
9.39
MLOGP
8.3
XLogP3
9.1
Consensus LogP
8.93
Log S (ESOL)
-9.08
Class (ESOL)
Insoluble
Log S (Ali)
-10.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.37
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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