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CAS 1012879-10-5 Benzeneacetic acid, 2-bromo-4-fluoro-5-nitro-, ethyl ester molecular structure lightbox
CAS RN: 1012879-10-5

Benzeneacetic acid, 2-bromo-4-fluoro-5-nitro-, ethyl ester

  • Product code: SSC-002126
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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: 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 1012879-10-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1012879-10-5 / ethyl 2-(2-bromo-4-fluoro-5-nitrophenyl)acetate

ethyl 2-(2-bromo-4-fluoro-5-nitrophenyl)acetate | Ethyl 2-bromo-4-fluoro-5-nitrophenylacetate | MFCD28405819

Standard CAS: 1012879-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1012879-10-5
Multi CAS
No
Molecular Formula
C10H9BrFNO4
Molecular Weight
306.080000
Exact Mass
304.969900
SMILES
CCOC(=O)CC1=CC(=C(C=C1Br)F)[N+](=O)[O-]
InChI
InChI=1S/C10H9BrFNO4/c1-2-17-10(14)4-6-3-9(13(15)16)8(12)5-7(6)11/h3,5H,2,4H2,1H3
InChIKey
DSQMUXFNGAHWPG-UHFFFAOYSA-N
Synonyms
ethyl 2-(2-bromo-4-fluoro-5-nitrophenyl)acetate Ethyl 2-bromo-4-fluoro-5-nitrophenylacetate MFCD28405819 C10H9BrFNO4 SCHEMBL4280859

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
61.09
TPSA
69.44

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

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

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