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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
119707-74-3 / 3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
(S)-3,3'-Dibromo-1,1'-bi-2-naphthol | (R)-3,3'-Dibromo-1,1'-bi-2-naphthol | RefChem:407243
Basic Information
CAS
119707-74-3
Multi CAS
Yes
Molecular Formula
C20H12Br2O2
Molecular Weight
444.100000
Exact Mass
443.918360
SMILES
C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)Br)O)O)Br
InChI
InChI=1S/C20H12Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,23-24H
InChIKey
BRTBEAXHUYEXSY-UHFFFAOYSA-N
Synonyms
(S)-3,3'-Dibromo-1,1'-bi-2-naphthol
(R)-3,3'-Dibromo-1,1'-bi-2-naphthol
RefChem:407243
622-543-8
623-768-4
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
20
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.62
TPSA
40.46
LogP / Solubility
WLOGP
6.6
MLOGP
5.83
XLogP3
6.7
Consensus LogP
6.38
Log S (ESOL)
-7.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
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)
-0.75
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
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (66.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501
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