CAS RN: 1346562-84-2
5-(bromomethyl)-5-methyl-1,3-dioxan-2-one
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1346562-84-2
- Purity/Analytical Methods: >99.0%
1346562-84-2 / 5-(bromomethyl)-5-methyl-1,3-dioxan-2-one
Basic Information
CAS
1346562-84-2
Multi CAS
No
Molecular Formula
C6H9BrO3
Molecular Weight
209.040000
Exact Mass
207.973510
SMILES
CC1(COC(=O)OC1)CBr
InChI
InChI=1S/C6H9BrO3/c1-6(2-7)3-9-5(8)10-4-6/h2-4H2,1H3
InChIKey
NXPZBWYAWXVJNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.2
TPSA
35.53
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1346574-54-6 1H-Indole-4-carboxaMide, 6-broMo-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-3-Methyl-1-[(1S)-1-Methylpropyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1346574-54-6.gif)
