CAS RN: 318528-55-1
Methyl 3-bromo-4-isopropylbenzoate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: LINM894209
318528-55-1 / methyl 3-bromo-4-propan-2-ylbenzoate
Basic Information
CAS
318528-55-1
Multi CAS
No
Molecular Formula
C11H13BRO2
Molecular Weight
257.120000
Exact Mass
256.009890
InChI
InChI=1S/C11H13BrO2/c1-7(2)9-5-4-8(6-10(9)12)11(13)14-3/h4-7H,1-3H3
InChIKey
KVBRRJZVELPSOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.57
TPSA
26.3
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-1.9
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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