methyl 1H-indole-4-carboxylate

HCID 2733668CAS 39830-66-5

기본 정보

표준 SMILES: COC(=O)c1cccc2[nH]ccc12
InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: methyl 1H-indole-4-carboxylate
IUPAC: methyl 1H-indole-4-carboxylate
영어명: Methyl indole-4-carboxylate
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

39830-66-5methyl 1H-indole-4-carboxylateWEAXQUBYRSEBJD-UHFFFAOYSA-DTXSID80960395RefChem:812817DTXCID401388253622-802-5InChI=1/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3Methyl indole-4-carboxylateIndole-4-carboxylic Acid Methyl EsterMFCD001912221H-indole-4-carboxylic acid methyl ester

이름 더 보기

RARECHEM AH BS 0113INDOLE-4-CARBOXYLICmethy indole-4-carboxylateMethyl indole-4-carboxyla...METHYL-(INDOL-4-CARBOXYLATE)4-(Methoxycarbonyl)-1H-indoleMethylIndole-4-carboxylate>

1H-Indole-4-carboxylic acid, methyl ester4-METHOXYCARBONYLINDOLEmethylindole-4-carboxylateMethyl 4-indolecarboxylatemethyl 4-indole carboxylate4-methoxycarbonyl-1h-indole4b35STK503877

데이터베이스 식별자

CAS: 39830-66-5
PubChem CID: 2733668
DTXSID: DTXSID80960395
ChEMBL: CHEMBL3416133
EC Number: 622-802-5
Nikkaji: J258.257K

물성

구조 계산 물성

XLogP: 1.6
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: 205

물리화학적 성질

녹는점: 68 · 68-71 °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,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 15.8 · 15.80±0.30(Predicted)
색상: 미색에서 녹색까지
BRN: 141826 · 141826
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(OC)=O)=CC=C2)C=C1

화학적 성질

off-white to green crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

안전 데이터

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

화학 및 산업

응용 분야 · 2건

용도• ;Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Reactant for preparation of cytotoxic agents against multidrug-resistant cancer cells2• ;Reactant for preparation of inhibitor for β-tryptase3• ;Reactant for preparation of histamine H3 antagonists4• ;Reactant for preparation of JNK3 MAP kinase inhibitors5• ;Reactant for preparation of nucleosides6

일반 설명The IR and UV spectra of methyl indole-4-carboxylate was studied.