Citadiol, (S)-

HCID 7472057

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기본 정보

CAS: 488787-59-3
표준 SMILES: CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIKey: GNULRNVWXYXBQY-FQEVSTJZSA-N
분자식: C20H23FN2O2
평균 분자량: 342.4 g/mol
단동위원소 질량: 342.1743562

이름 및 식별자

우선 이름: Citadiol, (S)-
IUPAC: 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
영어명: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
분자식: C20H23FN2O2
분자량: 342.41

이름 및 동의어

(S)-CitadiolCitadiol, (S)-UNII-F848JLN2QIF848JLN2QIDTXSID80197624(-)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile(S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl)-3-(hydroxymethyl)benzonitrileBenzonitrile, 4-((1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-(-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrileRefChem:126498DTXCID40120115488787-59-3

이름 더 보기

-1-hydroxybutyl)-4-(4-(Dimethylamino)Citalopram Impurity 55EscitalopraM interMediate BEscitalopram Oxalate Impurity E as (S)-Enantiomer free baseEscitalopram Oxalate EP Impurity E as (S)-Enantiomer free base

(S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrileMFCD16661208C20H23FN2O2Citalopram Impurity 15SCHEMBL907571SCHEMBL29414628AKOS015998934

데이터베이스 식별자

CAS: 488787-59-3
PubChem CID: 7472057
DTXSID: DTXSID80197624
UNII: F848JLN2QI
Nikkaji: J2.015.543D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 67.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 25
형식 전하: 0
복잡도: 456

물리화학적 성질

끓는 점: 537.2 · 537.2±50.0 °C(Predicted)
밀도: 1.22 · 1.22±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 12.97 · 12.97±0.29(Predicted)
InChI: InChI=1S/C20H23FN2O2/c1-23(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/h4-9,12,24-25H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey: GNULRNVWXYXBQY-FQEVSTJZSA-N
SMILES: C(#N)C1=CC=C([C@](C2=CC=C(F)C=C2)(O)CCCN(C)C)C(CO)=C1