CAS RN: 123040-75-5
6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 2g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS123040-75-5
- Purity/Analytical Methods: >99.0%
123040-75-5 / methyl 6-chloro-3-oxo-4H-1,4-benzoxazine-8-carboxylate
Basic Information
CAS
123040-75-5
Multi CAS
No
Molecular Formula
C10H8ClNO4
Molecular Weight
241.630000
Exact Mass
241.014185
SMILES
COC(=O)C1=C2C(=CC(=C1)Cl)NC(=O)CO2
InChI
InChI=1S/C10H8ClNO4/c1-15-10(14)6-2-5(11)3-7-9(6)16-4-8(13)12-7/h2-3H,4H2,1H3,(H,12,13)
InChIKey
GDSWKMQEDQRHLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.92
TPSA
64.63
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-3.16
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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