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CAS 1222-98-6 4-Nitrochalcone molecular structure lightbox
CAS RN: 1222-98-6

4-Nitrochalcone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260129 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: SSC-025200
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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: 25g
  • 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 1222-98-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1222-98-6 / (E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

Standard CAS: 1222-98-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1222-98-6
Multi CAS
No
Molecular Formula
C15H11NO3
Molecular Weight
253.250000
Exact Mass
253.073893
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChIKey
WDZGGAFMGIOIQS-DHZHZOJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
72.9
TPSA
60.21

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
2.9
Consensus LogP
3.16
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (14.3%): Suspected of causing cancer [Warning Carcinogenicity] H400 (14.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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