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CAS 108274-39-1 BENZENEACETIC ACID, 4-METHOXY-2-NITRO-, ETHYL ESTER molecular structure lightbox
CAS RN: 108274-39-1

BENZENEACETIC ACID, 4-METHOXY-2-NITRO-, ETHYL ESTER

  • Product code: SSC-009575
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108274-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

108274-39-1 / ethyl 2-(4-methoxy-2-nitrophenyl)acetate

ETHYL 2-(4-METHOXY-2-NITROPHENYL)ACETATE | Benzeneacetic acid, 4-methoxy-2-nitro-, ethyl ester | MFCD11977363

Standard CAS: 108274-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108274-39-1
Multi CAS
Yes
Molecular Formula
C11H13NO5
Molecular Weight
239.220000
Exact Mass
239.079373
SMILES
CCOC(=O)CC1=C(C=C(C=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-3-17-11(13)6-8-4-5-9(16-2)7-10(8)12(14)15/h4-5,7H,3,6H2,1-2H3
InChIKey
NLGHEKVWFIVDMH-UHFFFAOYSA-N
Synonyms
ETHYL 2-(4-METHOXY-2-NITROPHENYL)ACETATE Benzeneacetic acid, 4-methoxy-2-nitro-, ethyl ester MFCD11977363 Ethyl (4-methoxy-2-nitrophenyl)acetate Ethyl2-(4-Methoxy-2-nitrophenyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
59.99
TPSA
78.67

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.9
Consensus LogP
1.71
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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