Methyl 2-(4-oxo-3(4H)-quinazolinyl)benzoate - CAS 51310-21-5

Catalog:	BB027404
Product Name:	Methyl 2-(4-oxo-3(4H)-quinazolinyl)benzoate
CAS:	51310-21-5
Synonyms:	methyl 2-(4-oxoquinazolin-3-yl)benzoate

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Computed Properties

IUPAC Name:	methyl 2-(4-oxoquinazolin-3-yl)benzoate
Description:	Methyl 2-(4-oxo-3(4H)-quinazolinyl)benzoate (CAS# 51310-21-5 ) is a useful research chemical.
Molecular Weight:	280.28
Molecular Formula:	C16H12N2O3
Canonical SMILES:	COC(=O)C1=CC=CC=C1N2C=NC3=CC=CC=C3C2=O
InChI:	InChI=1S/C16H12N2O3/c1-21-16(20)12-7-3-5-9-14(12)18-10-17-13-8-4-2-6-11(13)15(18)19/h2-10H,1H3
InChI Key:	VMPFRXIRCPTOKJ-UHFFFAOYSA-N
Boiling Point:	461.3 °C at 760 mmHg
Density:	1.27 g/cm³
LogP:	2.17230

Publication Number	Title	Priority Date
DD-206778-A1	Method for producing substituted chinazolin-4-on-3-yl benzoesaures and their esters	19811201

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	449
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	280.08479225
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	280.08479225
Rotatable Bond Count:	3
Topological Polar Surface Area:	59
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3