1-Methoxy-4-nitronaphthalene - CAS 4900-63-4

Catalog:	BB026626
Product Name:	1-Methoxy-4-nitronaphthalene
CAS:	4900-63-4
Synonyms:	1-methoxy-4-nitronaphthalene

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Computed Properties

IUPAC Name:	1-methoxy-4-nitronaphthalene
Description:	1-Methoxy-4-nitronaphthalene (CAS# 4900-63-4) is used as a reagent in the synthesis of UMI-77 (U700850); a small molecule inhibitor of Mcl-1 which blocks and attenuates pancreatic cell cancer growth. Also an anticancer agent.
Molecular Weight:	203.19
Molecular Formula:	C11H9NO3
Canonical SMILES:	COC1=CC=C(C2=CC=CC=C21)[N+](=O)[O-]
InChI:	InChI=1S/C11H9NO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3
InChI Key:	YFJKGPRYPHFGQD-UHFFFAOYSA-N
Boiling Point:	367.2 ℃ at 760 mmHg
Density:	1.274 g/cm³
MDL:	MFCD00003926
LogP:	3.27980

Publication Number	Title	Priority Date
CN-110577470-A	method for catalyzing selective nitration of 2-naphthyl methyl ether by zeolite molecular sieve	20191009
CN-110590558-A	Method for catalyzing selective nitration of 1-methoxynaphthalene by using zeolite molecular sieve	20191009
US-2020298212-A1	Iron oxide supported rhodium catalyst for nitroarene reduction	20190320
US-2014235702-A1	Small molecule inhibitors of mcl-1 and the uses of thereof	20111006
US-9486422-B2	Small molecule inhibitors of Mcl-1 and the uses of thereof	20111006

PMID	Publication Date	Title	Journal
19839627	20091203	Excited-state dynamics of nitrated push-pull molecules: the importance of the relative energy of the singlet and triplet manifolds	The journal of physical chemistry. A

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.058243149
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.058243149
Rotatable Bond Count:	1
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7