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CAS 114415-25-7 Methyl 4-Methyl-2-oxo-2H-chroMen-7-ylcarbaMate molecular structure lightbox
CAS RN: 114415-25-7

Methyl 4-Methyl-2-oxo-2H-chroMen-7-ylcarbaMate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114415-25-7
  • Purity/Analytical Methods: >99.0%
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114415-25-7 / methyl N-(4-methyl-2-oxochromen-7-yl)carbamate

DTXSID00344496 | Methyl (4-methyl-2-oxo-2H-1-benzopyran-7-yl)carbamate | RefChem:353075

Standard CAS: 114415-25-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114415-25-7
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)OC
InChI
InChI=1S/C12H11NO4/c1-7-5-11(14)17-10-6-8(3-4-9(7)10)13-12(15)16-2/h3-6H,1-2H3,(H,13,15)
InChIKey
JIOMFGXJXANDTA-UHFFFAOYSA-N
Synonyms
DTXSID00344496 Methyl (4-methyl-2-oxo-2H-1-benzopyran-7-yl)carbamate RefChem:353075 DTXCID60295571 Methyl 4-methyl-2-oxo-2H-chromen-7-ylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.25
TPSA
68.54

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.8
Consensus LogP
2.03
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

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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