![CAS 1251002-91-1 1-Methyl-5-Oxo-4,6,8,9-Tetrahydro-5H-3-Oxa-2,4,7-Triaza-Cyclopenta[A]Naphthalene-7-Carboxylic Acid Benzyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251002-91-1.gif)
CAS RN: 1251002-91-1
1-Methyl-5-Oxo-4,6,8,9-Tetrahydro-5H-3-Oxa-2,4,7-Triaza-Cyclopenta[A]Naphthalene-7-Carboxylic Acid Benzyl 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.20250410 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251002-91-1
- Purity/Analytical Methods: >99.0%
1251002-91-1 / benzyl 1-methyl-5-oxo-4,6,8,9-tetrahydro-[1,2]oxazolo[4,5-f][2,7]naphthyridine-7-carboxylate
Basic Information
CAS
1251002-91-1
Multi CAS
No
Molecular Formula
C18H17N3O4
Molecular Weight
339.300000
Exact Mass
339.121906
SMILES
CC1=NOC2=C1C3=C(CN(CC3)C(=O)OCC4=CC=CC=C4)C(=O)N2
InChI
InChI=1S/C18H17N3O4/c1-11-15-13-7-8-21(9-14(13)16(22)19-17(15)25-20-11)18(23)24-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,19,22)
InChIKey
YSINUKDZSVHKAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.11
TPSA
88.43
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
1.3
Consensus LogP
2.02
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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