6-Aminoisobenzofuran-1(3H)-one - CAS 57319-65-0

Catalog:	BB029647
Product Name:	6-Aminoisobenzofuran-1(3H)-one
CAS:	57319-65-0
Synonyms:	6-amino-3H-isobenzofuran-1-one; 6-amino-3H-2-benzofuran-1-one

Technical Data

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Computed Properties

IUPAC Name:	6-amino-3H-2-benzofuran-1-one
Description:	6-Aminoisobenzofuran-1(3H)-one (CAS# 57319-65-0) is used in the total synthesis of uncialamycin and its application to antitumor antibiotics. Also used in permethyl ningalin analogs as P-glycoprotein inhibitors.
Molecular Weight:	149.15
Molecular Formula:	C8H7NO2
Canonical SMILES:	C1C2=C(C=C(C=C2)N)C(=O)O1
InChI:	InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
InChI Key:	ZIJZDNKZJZUROE-UHFFFAOYSA-N
Boiling Point:	420.2 °C at 760 mmHg
Density:	1.376 g/cm³
MDL:	MFCD00033530
LogP:	1.52040

Publication Number	Title	Priority Date
CN-112759549-A	3-substituted amino-4- ((substituted pyridyl) amino) cyclobut-3-ene-1, 2-diones	20191105
EP-3666752-A1	Traceless reductively cleavable linker molecules for peptide purification	20181213
WO-2020043747-A1	Traceless reductively cleavable linker molecules for peptide purification	20180827
AU-2019328662-A1	Traceless reductively cleavable linker molecules for peptide purification	20180827
CN-112638864-A	Traceless reductively cleavable linker molecules for peptide purification	20180827

PMID	Publication Date	Title	Journal
21670829	20110807	Phthalide-derived novel fluoroionophores incorporating picolylamino receptors: synthesis and response to metal cations	The Analyst
16474871	20051221	Photoinduced intramolecular charge transfer to meta position of benzene ring in 6-aminophthalides	Physical chemistry chemical physics : PCCP

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Related Functional Groups

Benzofuran/Benzothiophene

[328270-02-6]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
[438228-39-8]
Ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate
[96334-44-0]
Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[34761-09-6]
Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
[184174-82-1]
Isopropyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[1427556-50-0]
N-(9,9-Dimethyl-9H-fluoren-2-yl)dibenzo[b,d]furan-3-amine

GHS Hazard Statement:	H301 (88.37%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	149.047678466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	149.047678466
Rotatable Bond Count:	0
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1