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CAS RN: 1017273-31-2
METHYL 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-5-CARBOXYLATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260315 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1017273-31-2
- Purity/Analytical Methods: >99.0%
1017273-31-2 / methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
METHYL 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-5-CARBOXYLATE | methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate | 2H-1,4-BENZOXAZINE-5-CARBOXYLIC ACID, 3,4-DIHYDRO-3-OXO-, METHYL ESTER
Basic Information
CAS
1017273-31-2
Multi CAS
No
Molecular Formula
C10H9NO4
Molecular Weight
207.180000
Exact Mass
207.053158
SMILES
COC(=O)C1=C2C(=CC=C1)OCC(=O)N2
InChI
InChI=1S/C10H9NO4/c1-14-10(13)6-3-2-4-7-9(6)11-8(12)5-15-7/h2-4H,5H2,1H3,(H,11,12)
InChIKey
GICYBPVXQLNXKH-UHFFFAOYSA-N
Synonyms
METHYL 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-5-CARBOXYLATE
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
2H-1,4-BENZOXAZINE-5-CARBOXYLIC ACID, 3,4-DIHYDRO-3-OXO-, METHYL ESTER
methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-5-carboxylic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.91
TPSA
64.63
LogP / Solubility
WLOGP
0.8
MLOGP
0.71
XLogP3
0.7
Consensus LogP
0.74
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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