p-Acetoacetophenetidide - CAS 122-82-7

Catalog:	BB005528
Product Name:	p-Acetoacetophenetidide
CAS:	122-82-7
Synonyms:	N-(4-ethoxyphenyl)-3-oxobutanamide; N-(4-ethoxyphenyl)-3-oxobutanamide

Technical Data

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Computed Properties

IUPAC Name:	N-(4-ethoxyphenyl)-3-oxobutanamide
Description:	p-Acetoacetophenetidide (CAS# 122-82-7) is an intermediate used in the preparation of (adamantylthiazolyl)pyrazolines and derivatives targeting EGFR in triple negative breast cancer.
Molecular Weight:	221.25
Molecular Formula:	C12H15NO3
Canonical SMILES:	CCOC1=CC=C(C=C1)NC(=O)CC(=O)C
InChI:	InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
InChI Key:	WWROGCAUSKGAMX-UHFFFAOYSA-N
Boiling Point:	418.3 °C at 760 mmHg
Density:	1.145 g/cm³
MDL:	MFCD00043937
LogP:	2.07590

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GHS Hazard Statement:	H302 (97.06%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.10519334
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.10519334
Rotatable Bond Count:	5
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2