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130465-39-3 | 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, hydrochloride (1:1), (1R,3S)-rel-
CAS No: 130465-39-3 Catalog No: AG000UGA MDL No:MFCD05863727
Product Description
Catalog Number:
AG000UGA
Chemical Name:
1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-phenyl-, hydrochloride (1:1), (1R,3S)-rel-
CAS Number:
130465-39-3
Molecular Formula:
C16H18ClNO3
Molecular Weight:
307.7720
MDL Number:
MFCD05863727
IUPAC Name:
(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
InChI:
InChI=1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1
InChI Key:
PQPGUUQPTSMLKU-YYLIZZNMSA-N
SMILES:
NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)c1ccccc1.Cl
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
307.098g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
307.774g/mol
Monoisotopic Mass:
307.098g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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