CAS RN: 133357-62-7
METHYL-3-BROMOMETHYL-5-METHOXYBENZOATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS133357-62-7
- Purity/Analytical Methods: >99.0%
133357-62-7 / methyl 3-(bromomethyl)-5-methoxybenzoate
Basic Information
CAS
133357-62-7
Multi CAS
No
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
COC1=CC(=CC(=C1)C(=O)OC)CBr
InChI
InChI=1S/C10H11BrO3/c1-13-9-4-7(6-11)3-8(5-9)10(12)14-2/h3-5H,6H2,1-2H3
InChIKey
SZSHGWWDWSLOQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.96
TPSA
35.53
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2.3
Consensus LogP
2.26
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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