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CAS 1094851-38-3 ethyl (2E)-3-(4-broMo-2-nitrophenyl)prop-2-enoate molecular structure lightbox
CAS RN: 1094851-38-3

ethyl (2E)-3-(4-broMo-2-nitrophenyl)prop-2-enoate

  • Product code: SSC-010878
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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, 5g
  • 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 1094851-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1094851-38-3 / ethyl (E)-3-(4-bromo-2-nitrophenyl)prop-2-enoate

Ethyl (2E)-3-(4-bromo-2-nitrophenyl)prop-2-enoate | Ethyl 3-(4-Bromo-2-nitrophenyl)acrylate | ethyl (E)-3-(4-bromo-2-nitrophenyl)prop-2-enoate

Standard CAS: 1094851-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1094851-38-3
Multi CAS
Yes
Molecular Formula
C11H10BrNO4
Molecular Weight
300.100000
Exact Mass
298.979320
SMILES
CCOC(=O)/C=C/C1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C11H10BrNO4/c1-2-17-11(14)6-4-8-3-5-9(12)7-10(8)13(15)16/h3-7H,2H2,1H3/b6-4+
InChIKey
XRTBTPDPXPXTDW-GQCTYLIASA-N
Synonyms
Ethyl (2E)-3-(4-bromo-2-nitrophenyl)prop-2-enoate Ethyl 3-(4-Bromo-2-nitrophenyl)acrylate ethyl (E)-3-(4-bromo-2-nitrophenyl)prop-2-enoate MFCD24335259 SCHEMBL4956345

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
66.46
TPSA
69.44

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-2.47

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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