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: 0.1g, 1g, 5g, 25g, 10g, 0.25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 3 In Stock | Shanghai | Inquiry |
203573-07-3 / methyl 3-bromo-5-chloro-4-methylbenzoate
Basic Information
CAS
203573-07-3
Multi CAS
No
Molecular Formula
C9H8BrClO2
Molecular Weight
263.510000
Exact Mass
261.939620
SMILES
CC1=C(C=C(C=C1Br)C(=O)OC)Cl
InChI
InChI=1S/C9H8BrClO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKey
RJBFECHQHQLAFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.23
TPSA
26.3
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.5
Consensus LogP
3.17
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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