Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
16650-55-8 / 4-bromonaphthalene-1-carboxylic acid
Basic Information
CAS
16650-55-8
Multi CAS
No
Molecular Formula
C11H7BrO2
Molecular Weight
251.080000
Exact Mass
249.962940
SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)C(=O)O
InChI
InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
InChIKey
FIJIPZQZVLCOMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.61
TPSA
37.3
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.8
Consensus LogP
3.34
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (95.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501
