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 | Shenzhen | Inquiry |
213598-10-8 / methyl 3-bromo-4-propan-2-yloxybenzoate
Basic Information
CAS
213598-10-8
Multi CAS
No
Molecular Formula
C11H13BrO3
Molecular Weight
273.120000
Exact Mass
272.004810
SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)OC)Br
InChI
InChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-7H,1-3H3
InChIKey
HVUYIEIHXSRIFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.25
TPSA
35.53
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
4-isopropoxy-3-(trifluoroMethyl)benzoic acid
- CAS RN: 213598-16-4
- Product Code: SSC-101996
-
-
