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CAS 17408-16-1 3′-Nitropropiophenone molecular structure lightbox
CAS RN: 17408-16-1

3′-Nitropropiophenone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250816 250mg / 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-076404
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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: 100g
  • Available purity: ≥98%
  • 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 17408-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥98% 0 Out of Stock Shenzhen Inquiry

17408-16-1 / 1-(3-nitrophenyl)propan-1-one

Standard CAS: 17408-16-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17408-16-1
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
CCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey
VSPOTMOYDHRALZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.72
TPSA
60.21

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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