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 | Hong Kong | Inquiry |
1021089-12-2 / methyl 2-(2-bromo-3-chlorophenyl)acetate
methyl 2-(2-bromo-3-chlorophenyl)acetate | MFCD07368616 | 2-BROMO-3-CHLOROPHENYLACETIC ACID METHYL ESTER
Basic Information
CAS
1021089-12-2
Multi CAS
No
Molecular Formula
C9H8BrClO2
Molecular Weight
263.510000
Exact Mass
261.939620
SMILES
COC(=O)CC1=C(C(=CC=C1)Cl)Br
InChI
InChI=1S/C9H8BrClO2/c1-13-8(12)5-6-3-2-4-7(11)9(6)10/h2-4H,5H2,1H3
InChIKey
RLMYEDFMDPQDTH-UHFFFAOYSA-N
Synonyms
methyl 2-(2-bromo-3-chlorophenyl)acetate
MFCD07368616
2-BROMO-3-CHLOROPHENYLACETIC ACID METHYL ESTER
Benzeneacetic acid, 2-bromo-3-chloro-, methyl ester
2-Bromo-3-chlorophenylaceticacid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.87
TPSA
26.3
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.33
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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