CAS RN: 1204386-13-9
1,4,7,10-Benzotetraoxacyclododecin-12-carboxylic acid, 13-amino-2,3,5,6,8,9-hexahydro-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250119 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1204386-13-9
- Purity/Analytical Methods: >99.0%
1204386-13-9 / ethyl 15-amino-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
ethyl 13-amino-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carboxylate | 1,4,7,10-Benzotetraoxacyclododecin-12-carboxylic acid, 13-amino-2,3,5,6,8,9-hexahydro-, ethyl ester | Ethyl 13-amino-2,3,5,6,8,9-hexahydrobenzo[b][1,4,7,10]tetraoxacyclododecine-12-carboxylate
Basic Information
CAS
1204386-13-9
Multi CAS
No
Molecular Formula
C15H21NO6
Molecular Weight
311.330000
Exact Mass
311.136887
SMILES
CCOC(=O)C1=CC2=C(C=C1N)OCCOCCOCCO2
InChI
InChI=1S/C15H21NO6/c1-2-20-15(17)11-9-13-14(10-12(11)16)22-8-6-19-4-3-18-5-7-21-13/h9-10H,2-8,16H2,1H3
InChIKey
PAYHKMCACNTHHB-UHFFFAOYSA-N
Synonyms
ethyl 13-amino-2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carboxylate
1,4,7,10-Benzotetraoxacyclododecin-12-carboxylic acid, 13-amino-2,3,5,6,8,9-hexahydro-, ethyl ester
Ethyl 13-amino-2,3,5,6,8,9-hexahydrobenzo[b][1,4,7,10]tetraoxacyclododecine-12-carboxylate
ethyl 15-amino-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SCHEMBL12395550
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
79.44
TPSA
89.24
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
1.4
Consensus LogP
1.25
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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