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141749-41-9 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5-(aminomethyl)-3',6'-dihydroxy-, hydrochloride (1:1)
CAS No: 141749-41-9 Catalog No: AG001GZ3 MDL No:MFCD22573562
Product Description
Catalog Number:
AG001GZ3
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5-(aminomethyl)-3',6'-dihydroxy-, hydrochloride (1:1)
CAS Number:
141749-41-9
Molecular Formula:
C21H16ClNO5
Molecular Weight:
397.8084
MDL Number:
MFCD22573562
IUPAC Name:
6-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
InChI:
InChI=1S/C21H15NO5.ClH/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21;/h1-9,23-24H,10,22H2;1H
InChI Key:
DRSLEJZHHOQFSF-UHFFFAOYSA-N
SMILES:
NCc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O.Cl
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.072g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
397.811g/mol
Monoisotopic Mass:
397.072g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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