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 | Shanghai | Inquiry |
1160574-54-8 / methyl 3,4-dibromo-5-methylbenzoate
Methyl 3,4-Dibromo-5-methylbenzoate | MFCD11846082 | SCHEMBL22445927
Basic Information
CAS
1160574-54-8
Multi CAS
No
Molecular Formula
C9H8Br2O2
Molecular Weight
307.970000
Exact Mass
307.887060
SMILES
CC1=CC(=CC(=C1Br)Br)C(=O)OC
InChI
InChI=1S/C9H8Br2O2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,1-2H3
InChIKey
SUDAOOVENOTAHG-UHFFFAOYSA-N
Synonyms
Methyl 3,4-Dibromo-5-methylbenzoate
MFCD11846082
SCHEMBL22445927
DTXSID70679227
Methyl3,4-Dibromo-5-methylbenzoate
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
57.92
TPSA
26.3
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.5
Consensus LogP
3.24
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
