CAS RN: 173336-76-0
4-Bromo-1-methoxy-2-(3-methoxypropoxy)benzene
- Product code: SSC-076123
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
173336-76-0 / 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
Basic Information
CAS
173336-76-0
Multi CAS
No
Molecular Formula
C11H15BrO3
Molecular Weight
275.140000
Exact Mass
274.020460
SMILES
COCCCOC1=C(C=CC(=C1)Br)OC
InChI
InChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3
InChIKey
JFSCCLJKKCRXSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
62.68
TPSA
27.69
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
