[email protected]
CAS 120542-06-5 ethyl 2-(1-nitronaphthalen-2-yl)acetate molecular structure lightbox
CAS RN: 120542-06-5

ethyl 2-(1-nitronaphthalen-2-yl)acetate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120542-06-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

120542-06-5 / ethyl 2-(1-nitronaphthalen-2-yl)acetate

ETHYL 2-(1-NITRONAPHTHALEN-2-YL)ACETATE | MFCD11976134 | AKOS027428912

Standard CAS: 120542-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120542-06-5
Multi CAS
No
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
SMILES
CCOC(=O)CC1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO4/c1-2-19-13(16)9-11-8-7-10-5-3-4-6-12(10)14(11)15(17)18/h3-8H,2,9H2,1H3
InChIKey
PIPCFJYYKGEQLH-UHFFFAOYSA-N
Synonyms
ETHYL 2-(1-NITRONAPHTHALEN-2-YL)ACETATE MFCD11976134 AKOS027428912 ethyl 2-(1-nitro-2-naphthyl)acetate AS-64162

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
70.94
TPSA
69.44

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
3.2
Consensus LogP
2.86
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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

Get In Touch

Contact Us