(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu - CAS 128173-53-5

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Catalog Number: R043452

CAS Number: 128173-53-5

PubChem Substance ID:355061582

Molecular Formula: C60H64F2N4O12

Molecular Weight:1071.185

Purity: ≥95%

* For research use only. Not for human or veterinary use.

Synonym

SynonymsUSP Escitalopram Related Compound A; (S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate; (-)-4-(4-Dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymet

Property

Molecular Formula: C60H64F2N4O12
Molecular Weight1071.185
Purity≥95%
Storage-20°C

Computed Descriptor

IUPAC Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
InChIInChI=1S/2C20H23FN2O2.C20H18O8/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t2*20-;15-,16-/m000/s1
InChIKeyXADVDTANOZJZTP-XZWFXUMZSA-N
SMILESCC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O