(S)-2,3-다이하이드로-1H-인돌-카복실릭애씨드

Indoline-2-carboxylic acid, (S)-

HCID 2733920

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 79815-20-6
표준 SMILES: O=C(O)[C@@H]1Cc2ccccc2N1
InChIKey: QNRXNRGSOJZINA-QMMMGPOBSA-N
분자식: C9H9NO2
평균 분자량: 163.17 g/mol
단동위원소 질량: 163.06332853

이름 및 식별자

우선 이름: Indoline-2-carboxylic acid, (S)-
IUPAC: (2S)-2,3-dihydro-1H-indole-2-carboxylic acid
현지명: (S)-2,3-다이하이드로-1H-인돌-카복실릭애씨드
영어명: (S)-(-)-Indoline-2-carboxylic acid
분자식: C9H9NO2
분자량: 163.17

이름 및 동의어

(S)-(-)-Indoline-2-carboxylic acid(S)-Indoline-2-carboxylic acid(s)-2,3-dihydro-1h-indole-2-carboxylic acidL-Indoline-2-carboxylic acidIndoline-2-carboxylic acid, (S)-1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-57XK524B7MEC 410-860-2DTXSID101036449(-)-2,3-DIHYDROINDOLE-2-CARBOXYLIC ACIDRefChem:790982DTXCID701520636

이름 더 보기

(S)-2,3-다이하이드로-1H-인돌-카복실릭애씨드Indoline-2-carboxylic acid(R)-2,3-DIHYDRO-1H-INDOLE-2-CARBOXYLIC ACIDH-L-Idc-OHS)-(-)-Indoline-2-caPerindopril Impurity 48Perindopril Impurity 46Perindopril Impurity 40Perindopril IntermediateS-Indoline-2-Formic acid

410-860-2616-741-379815-20-6(2S)-2,3-dihydro-1H-indole-2-carboxylic acidh-idc-ohMFCD00070578(2S)-2-Indolinecarboxylic acidL-(-)-Indoline-2-carboxylic acid

데이터베이스 식별자

CAS: 79815-20-6
PubChem CID: 2733920
DTXSID: DTXSID101036449
ChEMBL: CHEMBL1423103
UNII: 57XK524B7M
EC Number: 410-860-2、616-741-3
Nikkaji: J208.652B

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 49.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 193

실험 및 물리화학적 성질

Solubility6.6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 177 °C · 177 °C (dec.)(lit.)
끓는 점: 290.25 °C · 290.25°C (rough estimate)
밀도: 1.2021 · 1.2021 (rough estimate)
굴절률: -116 ° · -116 ° (C=1, 2mol/L HCl)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
수용성: 물에 약간 용해됨
산도 계수 (pKa): 2.04 · 2.04±0.20(Predicted)
물리적 상태: 가루
색상: 베이지에서 브라운까지
InChI: InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
InChIKey: QNRXNRGSOJZINA-QMMMGPOBSA-N
SMILES: N1C2=C(C=CC=C2)C[C@H]1C(O)=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Warning

H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3289

Hazard Classes and Categories · 4건

Skin Sens. 1 (100%)

Skin Sens. 1 (97.9%)

Reproductive toxicity - category 2

Repr. 2

안전 데이터

wgk: 2
HS 번호: 29339900
risk_code: 43-48/22-62
hazard_code: Xn
safety_code: 22-25-26-36/37
Hazard Classifications: Repr. 2Skin Sens. 1STOT RE 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Catalyst for enantioselective cyclopropanations.

상·하류 제품 정보

상류 원료

Wy 44221 1H-인돌-2-카르복실산,1-아세틸-2,3-디히드로-,메틸에스테르,(2S)-(R)-(+)-인돌린-2-카르복실산 L-2-Bromophenylalanine 1H-Indole-2-carboxylicacid,2,3-dihydro-,methylester,(2S)-(9CI)2-Chloro-L-phenylalanine 2-Bromobenzyl bromide 인돌-2-카르복실산 1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-, compd. with (αR)-α-methylbenzenemethanamine (1:1)탄산 칼륨

하류 제품

Perindopril (S)-(+)-2-인돌린메탄올

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

화합물 노트

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