(+)-디-p-톨루오일-D-주석산

Ditoluoyltartaric acid, (+)-

HCID 263211

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 32634-68-7
표준 SMILES: Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: CMIBUZBMZCBCAT-HOTGVXAUSA-N
분자식: C20H18O8
평균 분자량: 386.4 g/mol
단동위원소 질량: 386.10016754

이름 및 식별자

우선 이름: Ditoluoyltartaric acid, (+)-
IUPAC: (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
현지명: (+)-디-p-톨루오일-D-주석산
영어명: 2,3-Di-O-para-toluoyl-D-tartaric acid
분자식: C20H18O8
분자량: 386.35

이름 및 동의어

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-Ditoluoyltartaric acid, (+)-(+)-ditoluoyltartaric acid4480MA5QIPEINECS 251-132-2NSC 97592NSC-97592(+)-Di-O-p-toluoyl-D-tartaric acidButanedioic acid, 2,3-bis((4-methylbenzoyl)oxy)-, (2S,3S)-DTXSID80885539(+)-di-(p-toluoyl)-d-tartaric acid[S(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid

이름 더 보기

(+)-디-p-톨루오일-D-주석산2,3-디-O-파라-톨루오일-D-타르타르산D-DTTADI-P-TOLUOYL-D-TARTARIC ACIDD-PTTA(+)-Di-p-toluoyl-D-tartaric Acid(+)-DTTADi-p-Toluoyl-D-tartaricRivastigMine Related CoMpound AO,O'-DI-P-TOLUOYL-D-TARTARIC ACID(+)-O,O'-DI-P-TOLUOYL-D-TARTARIC ACID2,3-Di-O-para-toluoy

D-DI-O,O'-P-TOLUYLTARTARIC ACIDD-BIS(O-4-METHYLBENZOYL)TARTARIC ACIDO,O'-DI-P-TOLUOYL-D-TARTARIC ACID, (+)-(S(R*,R*))-2,3-Bis((4-methylbenzoyl)oxy)succinic acidRefChem:589850Ditoluoyltartaric acid, (+)(+)2,3DiptoluoylDtartaric acidDTXCID701024907

데이터베이스 식별자

CAS: 32634-68-7
PubChem CID: 263211
DTXSID: DTXSID80885539
ChEMBL: CHEMBL1490343
UNII: 4480MA5QIP
EC Number: 251-132-2
Nikkaji: J208.350G

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 127 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 9
무거운 원자 수: 28
형식 전하: 0
복잡도: 533

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite powder; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 169 · 169-171 °C(lit.)
끓는 점: 432.57 °C · 432.57°C (rough estimate)
밀도: 1.3084 · 1.3084 (rough estimate)
증기압: 0 Pa · 0Pa at 25℃
굴절률: 139 ° · 139 ° (C=1, EtOH)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO (약간 용해됨), 에탄올 (난용성), 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1.46 · 1.46±0.25(Predicted)
색상: 흰색에서 황백색까지
수용성: 112.55 mg/L · 112.55mg/L at 25℃
BRN: 3225584 · 3225584
InChI: 1S/C20H18O8/c1-11-3-7-13(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/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey: CMIBUZBMZCBCAT-HOTGVXAUSA-N
SMILES: Cc1ccc(cc1)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(C)cc2)C(O)=O)C(O)=O
LogP: 2.97 at · 2.97 at 25℃
NIST: -4 · (+)-Di-o-4-toluoyl-d-tartaric acid(32634-68-7)
EPA: 2 · Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)- (32634-68-7)

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 76.8% (43 of 56) of all reports.

Warning

H317 (10.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.