CAS RN: 109258-71-1
methyl 5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-oxopentanoate
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- Product code: starshine_CAS109258-71-1
- Purity/Analytical Methods: >99.0%
109258-71-1 / methyl 5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoate
Methyl 5-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-oxopentanoate | Methyl phthalimidolevulinate | methyl 5-(1,3-dioxoisoindolin-2-yl)-4-oxopentanoate
Basic Information
CAS
109258-71-1
Multi CAS
No
Molecular Formula
C14H13NO5
Molecular Weight
275.260000
Exact Mass
275.079373
SMILES
COC(=O)CCC(=O)CN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H13NO5/c1-20-12(17)7-6-9(16)8-15-13(18)10-4-2-3-5-11(10)14(15)19/h2-5H,6-8H2,1H3
InChIKey
KFILPVALWMTVMP-UHFFFAOYSA-N
Synonyms
Methyl 5-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-oxopentanoate
Methyl phthalimidolevulinate
methyl 5-(1,3-dioxoisoindolin-2-yl)-4-oxopentanoate
NSC-619109
59T7E89YHO
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
68.07
TPSA
80.75
LogP / Solubility
WLOGP
0.8
MLOGP
0.72
XLogP3
0.4
Consensus LogP
0.64
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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