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CAS 179950-77-7 methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate molecular structure lightbox
CAS RN: 179950-77-7

methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260416 100mg In stock Shanghai Inquiry
Batchno.20250313 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250906 1g In stock Shanghai Inquiry
Batchno.20250302 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS179950-77-7
  • Purity/Analytical Methods: >99.0%
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179950-77-7 / methyl 2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxylate

Standard CAS: 179950-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179950-77-7
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
CC1C(=O)NC2=C(O1)C=CC(=C2)C(=O)OC
InChI
InChI=1S/C11H11NO4/c1-6-10(13)12-8-5-7(11(14)15-2)3-4-9(8)16-6/h3-6H,1-2H3,(H,12,13)
InChIKey
TZBHFXRCAVZUCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.5
TPSA
64.63

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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