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: 0.25g, 1g, 5g
- 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.
1827620-20-1 / 4-bromo-2-chloro-6-methoxyphenol
Basic Information
CAS
1827620-20-1
Multi CAS
No
Molecular Formula
C7H6BrClO2
Molecular Weight
237.480000
Exact Mass
235.923970
SMILES
COC1=C(C(=CC(=C1)Br)Cl)O
InChI
InChI=1S/C7H6BrClO2/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3,10H,1H3
InChIKey
MYIAXERRSOIINB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.37
TPSA
29.46
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.9
Consensus LogP
2.73
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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