5-메톡시인돌-3-카복스알데히드

5-Methoxyindole-3-carbaldehyde

HCID 82758CAS 10601-19-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2[nH]cc(C=O)c2c1
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: 5-Methoxyindole-3-carbaldehyde
IUPAC: 5-methoxy-1H-indole-3-carbaldehyde
현지명: 5-메톡시인돌-3-카복스알데히드
영어명: 5-Methoxyindole-3-carboxaldehyde
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

5-Methoxyindole-3-carbaldehydeRefChem:53673110601-19-15-Methoxyindole-3-carboxaldehyde5-Methoxy-1H-indole-3-carbaldehyde3-Formyl-5-methoxyindole5-METHOXYINDOLE-3-CARBOXYALDEHYDE5-Methoxy-indol-3-aldehydeMFCD000056231H-Indole-3-carboxaldehyde, 5-methoxy-5-Methoxyindole-3-aldehyde5-methoxy-1h-indole-3-carboxaldehyde

이름 더 보기

5-메톡시인돌-3-카복스알데히드NSC34544NSC 34544NSC-34544NSC 521754AKOS JY2083388

63C50ZW2D0NSC-5217545-methoxy-3-formylindoleUNII-63C50ZW2D0EINECS 234-220-5NSC5217545-Methoxy-3-indolealdehydeCambridge id 5190808

데이터베이스 식별자

CAS: 10601-19-1
PubChem CID: 82758
DTXSID: DTXSID70147471
ChEMBL: CHEMBL1417263
ChEBI: CHEBI:177034
UNII: 63C50ZW2D0
EC Number: 234-220-5
Nikkaji: J227.022F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 195

물리화학적 성질

녹는점: 179 · 179-183 °C (lit.)
끓는 점: 306.47 °C · 306.47°C (rough estimate)
밀도: 1.1999 · 1.1999 (rough estimate)
굴절률: 1.506 · 1.5060 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정질 분말 또는 바늘
산도 계수 (pKa): 15.21 · 15.21±0.30(Predicted)
색상: 노란색에서 베이지색
수용성: 불용성
BRN: 132769 · 132769
InChI: 1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]cc(C=O)c2c1

화학적 성질

yellowish to beige crystalline powder or needles

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-26
위험 등급: IRRITANT, AIR SENSITIVE
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도reactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators 1 reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II reactant in preparation of imidazopyridines and imidazobenzothiazoles 2 reactant in preparation of fluorescent neuroactive probes for brain imaging 3 reactant in preparation of antibacterial agents 4 reactant in synthesis of antiandrogens.