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CAS 1094851-34-9 Methyl 2-(4-Bromo-2-nitrophenyl)-2-(dimethoxyphosphoryl)acetate molecular structure lightbox
CAS RN: 1094851-34-9

Methyl 2-(4-Bromo-2-nitrophenyl)-2-(dimethoxyphosphoryl)acetate

  • Product code: SSC-010876
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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: 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 1094851-34-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1094851-34-9 / methyl 2-(4-bromo-2-nitrophenyl)-2-dimethoxyphosphorylacetate

Methyl 2-(4-Bromo-2-nitrophenyl)-2-(dimethoxyphosphoryl)acetate | MFCD24335257 | C11H13BrNO7P

Standard CAS: 1094851-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094851-34-9
Multi CAS
No
Molecular Formula
C11H13BrNO7P
Molecular Weight
382.100000
Exact Mass
380.961300
SMILES
COC(=O)C(C1=C(C=C(C=C1)Br)[N+](=O)[O-])P(=O)(OC)OC
InChI
InChI=1S/C11H13BrNO7P/c1-18-11(14)10(21(17,19-2)20-3)8-5-4-7(12)6-9(8)13(15)16/h4-6,10H,1-3H3
InChIKey
XIRAHLCXPAIGEO-UHFFFAOYSA-N
Synonyms
Methyl 2-(4-Bromo-2-nitrophenyl)-2-(dimethoxyphosphoryl)acetate MFCD24335257 C11H13BrNO7P SCHEMBL4955494 AC2907

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
77.18
TPSA
104.97

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
1.6
Consensus LogP
2.46
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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