CAS RN: 16281-94-0
4-BROMOMETHYL-ISOPHTHALIC ACID DIMETHYL ESTER
- Product code: SSC-070214
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 |
16281-94-0 / dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate
Basic Information
CAS
16281-94-0
Multi CAS
No
Molecular Formula
C11H11BrO4
Molecular Weight
287.110000
Exact Mass
285.984070
SMILES
COC(=O)C1=CC(=C(C=C1)CBr)C(=O)OC
InChI
InChI=1S/C11H11BrO4/c1-15-10(13)7-3-4-8(6-12)9(5-7)11(14)16-2/h3-5H,6H2,1-2H3
InChIKey
ANRZBUXUDASAAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
61.75
TPSA
52.6
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.94
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
![CAS 16285-74-8 THIENO[3,2-D]PYRIMIDIN-4-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16285-74-8.gif)
