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CAS 321125-48-8 1-(4-BENZYLOXY-3-METHOXYPHENYL)-2-NITROPROPENE molecular structure lightbox
CAS RN: 321125-48-8

1-(4-BENZYLOXY-3-METHOXYPHENYL)-2-NITROPROPENE

  • Product code: SSC-137608
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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 321125-48-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

321125-48-8 / 2-methoxy-4-[(E)-2-nitroprop-1-enyl]-1-phenylmethoxybenzene

Standard CAS: 321125-48-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
321125-48-8
Multi CAS
Yes
Molecular Formula
C17H17NO4
Molecular Weight
299.320000
Exact Mass
299.115758
InChI
InChI=1S/C17H17NO4/c1-13(18(19)20)10-15-8-9-16(17(11-15)21-2)22-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b13-10+
InChIKey
WNVPWPSALZVHTN-JLHYYAGUSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
84.41
TPSA
61.6

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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
2.5

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