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CAS 115955-48-1 3-(DIMETHYLAMINO)-1-(3-NITROPHENYL)-2-PROPEN-1-ONE molecular structure lightbox
CAS RN: 115955-48-1

3-(DIMETHYLAMINO)-1-(3-NITROPHENYL)-2-PROPEN-1-ONE

  • Product code: SSC-015793
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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 115955-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

115955-48-1 / (E)-3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one

3-dimethylamino-3'-nitroacrylophenone | 3-(dimethylamino)-1-(3-nitrophenyl)-2-propen-1-one | 3-Dimethylamino-1-(3-nitro-phenyl)-propenone

Standard CAS: 115955-48-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115955-48-1
Multi CAS
Yes
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
CN(C)/C=C/C(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O3/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3/b7-6+
InChIKey
CNGBILRLACOBKO-VOTSOKGWSA-N
Synonyms
3-dimethylamino-3'-nitroacrylophenone 3-(dimethylamino)-1-(3-nitrophenyl)-2-propen-1-one 3-Dimethylamino-1-(3-nitro-phenyl)-propenone SCHEMBL1847307 CNGBILRLACOBKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.25
TPSA
63.45

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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