CAS RN: 109737-57-7
6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS109737-57-7
- Purity/Analytical Methods: >99.0%
109737-57-7 / 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione | DTXSID50544762 | RefChem:308965
Basic Information
CAS
109737-57-7
Multi CAS
No
Molecular Formula
C11H12BNO4
Molecular Weight
233.030000
Exact Mass
233.085938
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2
InChI
InChI=1S/C11H12BNO4/c1-13-7-10(14)16-12(17-11(15)8-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
AISHCGVNWMRLOM-UHFFFAOYSA-N
Synonyms
6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
DTXSID50544762
RefChem:308965
DTXCID90495547
2-Phenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
61.51
TPSA
55.84
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.56
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
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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