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376608-71-8 | (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanaminium (2R)-hydroxy(phenyl)ethanoate
CAS No: 376608-71-8 Catalog No: AG003BH6 MDL No:MFCD21362980
Product Description
Catalog Number:
AG003BH6
Chemical Name:
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanaminium (2R)-hydroxy(phenyl)ethanoate
CAS Number:
376608-71-8
Molecular Formula:
C17H17F2NO3
Molecular Weight:
321.3186
MDL Number:
MFCD21362980
IUPAC Name:
(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine;(2R)-2-hydroxy-2-phenylacetic acid
InChI:
InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1
InChI Key:
GUESUQPLVFMJIT-KLTOLQSASA-N
SMILES:
[O-]C(=O)[C@@H](c1ccccc1)O.Fc1ccc(cc1F)[C@@H]1C[C@H]1[NH3+]
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
321.118g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
321.324g/mol
Monoisotopic Mass:
321.118g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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