CAS RN: 3418-21-1
2-(BROMOMETHYL)-2-PHENYL-1,3-DIOXOLANE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS3418-21-1
- Purity/Analytical Methods: >99.0%
3418-21-1 / 2-(bromomethyl)-2-phenyl-1,3-dioxolane
Basic Information
CAS
3418-21-1
Multi CAS
Yes
Molecular Formula
C10H11BRO2
Molecular Weight
243.100000
Exact Mass
241.994240
InChI
InChI=1S/C10H11BrO2/c11-8-10(12-6-7-13-10)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
NTRATOUBIPAKPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.82
TPSA
18.46
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.58
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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