3,4-Dimethoxyaniline - CAS 6315-89-5

Name: 3,4-Dimethoxyaniline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3,4-dimethoxyaniline
Description:	3,4-Dimethoxyaniline (CAS# 6315-89-5) is used as a reagent in the synthesis of 2-aminothiazoles as sphingosine kinase inhibitors. It is also used in the synthesis of pyridine-3-carboxamide-6-yl-ureas which exhibit antimicrobial activity.
Molecular Weight:	153.18
Molecular Formula:	C8H11NO2
Canonical SMILES:	COC1=C(C=C(C=C1)N)OC
InChI:	InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3
InChI Key:	LGDHZCLREKIGKJ-UHFFFAOYSA-N
Boiling Point:	174-176 °C (22 mmHg)
Melting Point:	86-88 °C
Purity:	95 %
Appearance:	Off-white to gray powder
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00008394
LogP:	1.86720

GHS Hazard Statement:	H302 (100%): 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

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PMID	Publication Date	Title	Journal
21581035	20081022	3,4-Dimeth-oxy-N-(3-nitro-benzyl-idene)aniline	Acta crystallographica. Section E, Structure reports online
21580952	20081009	3,4-Dimeth-oxy-N-(4-nitro-benzyl-idene)-aniline	Acta crystallographica. Section E, Structure reports online
17765601	20080601	FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18280460	20080401	Mouse N-acetyltransferase type 2, the homologue of human N-acetyltransferase type 1	Biochemical pharmacology
15026556	20040301	Cassette dosing pharmacokinetics of a library of 2,6,9-trisubstituted purine cyclin-dependent kinase 2 inhibitors prepared by parallel synthesis	Molecular cancer therapeutics

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	153.078978594
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	153.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4