![CAS 1186048-29-2 dimethyl 2-(bromomethyl)-[1,1′-biphenyl]-4,4′-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186048-29-2.gif)
CAS RN: 1186048-29-2
dimethyl 2-(bromomethyl)-[1,1′-biphenyl]-4,4′-dicarboxylate
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1186048-29-2
- Purity/Analytical Methods: >99.0%
1186048-29-2 / methyl 3-(bromomethyl)-4-(4-methoxycarbonylphenyl)benzoate
dimethyl 2-(bromomethyl)-[1,1'-biphenyl]-4,4'-dicarboxylate | YSZC2928 | SCHEMBL28787158
Basic Information
CAS
1186048-29-2
Multi CAS
No
Molecular Formula
C17H15BrO4
Molecular Weight
363.200000
Exact Mass
362.015370
SMILES
COC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)C(=O)OC)CBr
InChI
InChI=1S/C17H15BrO4/c1-21-16(19)12-5-3-11(4-6-12)15-8-7-13(17(20)22-2)9-14(15)10-18/h3-9H,10H2,1-2H3
InChIKey
DZOVXWQFLLBJPL-UHFFFAOYSA-N
Synonyms
dimethyl 2-(bromomethyl)-[1,1'-biphenyl]-4,4'-dicarboxylate
YSZC2928
SCHEMBL28787158
CS-0111066
G66361
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
87.19
TPSA
52.6
LogP / Solubility
WLOGP
3.82
MLOGP
3.38
XLogP3
3.8
Consensus LogP
3.67
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1186049-30-8 1,1,1-Trifluoro-N-[(2R)-2-pyrrolidinylmethyl]-methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186049-30-8.gif)
