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163837-48-7 | Acetic acid, 2-[2-[4-[(S)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2)
CAS No: 163837-48-7 Catalog No: AG001UF6 MDL No:MFCD09955456
Product Description
Catalog Number:
AG001UF6
Chemical Name:
Acetic acid, 2-[2-[4-[(S)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2)
CAS Number:
163837-48-7
Molecular Formula:
C21H27Cl3N2O3
Molecular Weight:
461.8097
MDL Number:
MFCD09955456
IUPAC Name:
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
InChI:
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m0../s1
InChI Key:
PGLIUCLTXOYQMV-FGJQBABTSA-N
SMILES:
OC(=O)COCCN1CCN(CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
UNII:
4792TC1585
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
460.109g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
461.808g/mol
Monoisotopic Mass:
460.109g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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