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CAS 1138220-76-4 1H-Isoindol-1-one, 2,3-dihydro-6-Methoxy-5-Methyl- molecular structure lightbox
CAS RN: 1138220-76-4

1H-Isoindol-1-one, 2,3-dihydro-6-Methoxy-5-Methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 500mg / 1g / 5g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1138220-76-4
  • Purity/Analytical Methods: >99.0%
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1138220-76-4 / 6-methoxy-5-methyl-2,3-dihydroisoindol-1-one

6-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one | RefChem:543675 | 937-782-6

Standard CAS: 1138220-76-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138220-76-4
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
CC1=CC2=C(C=C1OC)C(=O)NC2
InChI
InChI=1S/C10H11NO2/c1-6-3-7-5-11-10(12)8(7)4-9(6)13-2/h3-4H,5H2,1-2H3,(H,11,12)
InChIKey
BTWSJGZHCFLRDH-UHFFFAOYSA-N
Synonyms
6-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one RefChem:543675 937-782-6 6-Methoxy-5-methylisoindolin-1-one 6-methoxy-5-methyl-2,3-dihydroisoindol-1-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.9
TPSA
38.33

LogP / Solubility

WLOGP
1.25
MLOGP
1.09
XLogP3
1.1
Consensus LogP
1.15
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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