2-Amino-4,5-dimethoxybenzonitrile - CAS 26961-27-3

Catalog:	BB019428
Product Name:	2-Amino-4,5-dimethoxybenzonitrile
CAS:	26961-27-3
Synonyms:	2-amino-4,5-dimethoxybenzonitrile; 2-amino-4,5-dimethoxybenzonitrile

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Computed Properties

IUPAC Name:	2-amino-4,5-dimethoxybenzonitrile
Description:	2-Amino-4,5-dimethoxybenzonitrile (CAS# 26961-27-3) is a useful research chemical.
Molecular Weight:	178.19
Molecular Formula:	C9H10N2O2
Canonical SMILES:	COC1=C(C=C(C(=C1)C#N)N)OC
InChI:	InChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3
InChI Key:	BJAYMNUBIULRMF-UHFFFAOYSA-N
Boiling Point:	346.6 °C at 760 mmHg
Density:	1.2 g/cm³
MDL:	MFCD00058682
LogP:	1.73888

Publication Number	Title	Priority Date
CN-113121455-A	Method for efficiently catalyzing and converting carbon dioxide into quinazoline diketone compound by utilizing eutectic solvent under normal temperature and pressure conditions	20210420
CN-112624984-A	4-thio quinazoline diketone derivative and preparation method thereof	20201224
WO-2021028382-A1	[1,2,4]triazolo[1,5-c]quinazolin-5-amines	20190812
CN-106946800-A	A kind of synthetic method of (1H, the 3H) diketone of quinazoline 2,4 and its derivative	20170321
CN-106946800-B	A kind of synthetic method of -2,4 (1H, 3H)-diketone of quinazoline and its derivative	20170321

PMID	Publication Date	Title	Journal
22199878	20111201	6',7'-Dimeth-oxy-1',2'-dihydro-spiro-[cyclo-hexane-1,2'-quinazolin]-4'(3'H)-one	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (11.36%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.074227566
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.074227566
Rotatable Bond Count:	2
Topological Polar Surface Area:	68.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5