CAS RN: 118116-71-5
7-(diethylamino)-3-nitro-2H-chromen-2-one
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.20250108 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS118116-71-5
- Purity/Analytical Methods: >99.0%
118116-71-5 / 7-(diethylamino)-3-nitrochromen-2-one
7-(diethylamino)-3-nitro-2H-chromen-2-one | 7-(diethylamino)-3-nitrochromen-2-one | 3-nitro-7-diethylamino coumarin
Basic Information
CAS
118116-71-5
Multi CAS
No
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O4/c1-3-14(4-2)10-6-5-9-7-11(15(17)18)13(16)19-12(9)8-10/h5-8H,3-4H2,1-2H3
InChIKey
PYMZNADOZXKAMB-UHFFFAOYSA-N
Synonyms
7-(diethylamino)-3-nitro-2H-chromen-2-one
7-(diethylamino)-3-nitrochromen-2-one
3-nitro-7-diethylamino coumarin
CHEMBL213438
SCHEMBL3554600
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
72.7
TPSA
76.59
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
FMOC-NH(CH2)5NH2 HCL
- CAS RN: 118119-32-7
- Product Code: starshine_CAS118119-32-7
- Purity/Analytical method: >99.0%
-
(S)-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 118143-76-3
- Product Code: SSC-017941
-
-
-
-
Methyl 5′-(hydroxymethyl)-7,7′-dimethoxy-[4,4′-bibenzo[d][1,3]dioxole]-5-carboxylate
- CAS RN: 118159-48-1
- Product Code: starshine_CAS118159-48-1
- Purity/Analytical method: >99.0%
![CAS 118159-48-1 Methyl 5′-(hydroxymethyl)-7,7′-dimethoxy-[4,4′-bibenzo[d][1,3]dioxole]-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118159-48-1.gif)