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CAS 118509-96-9 Methyl 3-(4,5-dimethoxy-2-nitrophenyl)acrylate molecular structure lightbox
CAS RN: 118509-96-9

Methyl 3-(4,5-dimethoxy-2-nitrophenyl)acrylate

  • Product code: SSC-018317
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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 118509-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

118509-96-9 / methyl (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoate

methyl (2E)-3-(4,5-dimethoxy-2-nitrophenyl)acrylate | MFCD00266189 | Methyl (E)-3-(4,5-Dimethoxy-2-nitrophenyl)acrylate

Standard CAS: 118509-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118509-96-9
Multi CAS
Yes
Molecular Formula
C12H13NO6
Molecular Weight
267.230000
Exact Mass
267.074287
SMILES
COC1=C(C=C(C(=C1)/C=C/C(=O)OC)[N+](=O)[O-])OC
InChI
InChI=1S/C12H13NO6/c1-17-10-6-8(4-5-12(14)19-3)9(13(15)16)7-11(10)18-2/h4-7H,1-3H3/b5-4+
InChIKey
ZNTYPDPRULFABN-SNAWJCMRSA-N
Synonyms
methyl (2E)-3-(4,5-dimethoxy-2-nitrophenyl)acrylate MFCD00266189 Methyl (E)-3-(4,5-Dimethoxy-2-nitrophenyl)acrylate methyl (2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoate Methyl 3-(4,5-dimethoxy-2-nitrophenyl)acrylate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
67.25
TPSA
87.9

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.07

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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