CAS RN: 583031-89-4
Benzeneacetic acid, 3-bromo-5-formyl-4-(phenylmethoxy)-, methyl ester
- Product code: SSC-166544
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 |
583031-89-4 / methyl 2-(3-bromo-5-formyl-4-phenylmethoxyphenyl)acetate
Basic Information
CAS
583031-89-4
Multi CAS
No
Molecular Formula
C17H15BRO4
Molecular Weight
363.200000
Exact Mass
362.015370
InChI
InChI=1S/C17H15BrO4/c1-21-16(20)9-13-7-14(10-19)17(15(18)8-13)22-11-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChIKey
GLHGIYOYXSQHIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
86.02
TPSA
52.6
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.3
Consensus LogP
3.34
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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