4',5'-Dimethoxy-2'-nitroacetophenone - CAS 4101-32-0

Catalog:	BB024748
Product Name:	4',5'-Dimethoxy-2'-nitroacetophenone
CAS:	4101-32-0
Synonyms:	1-(4,5-dimethoxy-2-nitrophenyl)ethanone; 1-(4,5-dimethoxy-2-nitrophenyl)ethanone

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Computed Properties

IUPAC Name:	1-(4,5-dimethoxy-2-nitrophenyl)ethanone
Description:	4',5'-Dimethoxy-2'-nitroacetophenone (CAS# 4101-32-0) is a useful research chemical.
Molecular Weight:	225.20
Molecular Formula:	C10H11NO5
Canonical SMILES:	CC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OC)OC
InChI:	InChI=1S/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3
InChI Key:	ZVLFGESHYMKNQP-UHFFFAOYSA-N
Boiling Point:	389.2 °C at 760 mmHg
Density:	1.245 g/cm³
MDL:	MFCD00130048
LogP:	2.33780

Publication Number	Title	Priority Date
CN-108727207-B	Preparation method of intermediate of tyrosine kinase inhibitor	20170418
AU-2015330506-A1	EGFR inhibitor, and preparation and application thereof	20141011
CA-2959194-A1	Egfr inhibitor, and preparation and application thereof	20141011
CN-111170999-A	EGFR inhibitor and preparation and application thereof	20141011
CN-111171000-A	EGFR inhibitor and preparation and application thereof	20141011

PMID	Publication Date	Title	Journal
18775987	20081121	The nociceptor ion channel TRPA1 is potentiated and inactivated by permeating calcium ions	The Journal of biological chemistry

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Complexity:	275
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.06372245
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	225.06372245
Rotatable Bond Count:	3
Topological Polar Surface Area:	81.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4