CAS RN: 1785040-00-7
3-bromo-5-fluoro-4-methylbenzyl alcohol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1785040-00-7
- Purity/Analytical Methods: >99.0%
1785040-00-7 / (3-bromo-5-fluoro-4-methylphenyl)methanol
Basic Information
CAS
1785040-00-7
Multi CAS
No
Molecular Formula
C8H8BrFO
Molecular Weight
219.050000
Exact Mass
217.974260
SMILES
CC1=C(C=C(C=C1Br)CO)F
InChI
InChI=1S/C8H8BrFO/c1-5-7(9)2-6(4-11)3-8(5)10/h2-3,11H,4H2,1H3
InChIKey
LNZLIOLKEKHZTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.76
TPSA
20.23
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.36
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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