1-메틸인돌-2-카르복실산

1H-Indole-2-carboxylic acid, 1-methyl-

HCID 27695CAS 16136-58-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c(C(=O)O)cc2ccccc21
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: 1H-Indole-2-carboxylic acid, 1-methyl-
IUPAC: 1-methylindole-2-carboxylic acid
현지명: 1-메틸인돌-2-카르복실산
영어명: 1-Methylindole-2-carboxylic acid
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

1-Methyl-1H-indole-2-carboxylic acid16136-58-61H-INDOLE-2-CARBOXYLIC ACID, 1-METHYL-1-Methyl-2-indolecarboxylic acidBRN 0007274DTXSID601671235-22-03-00015 (Beilstein Handbook Reference)NSC 68357RefChem:438712DTXCID8089614625-083-61-Methylindole-2-carboxylic acid

이름 더 보기

1-메틸인돌-2-카르복실산N-Methylindole-2-carboxylic acid1-Me-ICAAKOS JY2082906RARECHEM AL BE 08642-Carboxy-1-methyl-1H-indole1-methyl-2-indolecarboxylicacidN-METHYL-2-INDOLECARBOXYLIC ACID

MFCD00005801Indole-2-carboxylic acid, 1-methyl-ChemDiv3_011259CHEMBL36834CS-W0077401-Methylindole-2-carboxylic acid, 98%AC-22708EU-0015870

데이터베이스 식별자

CAS: 16136-58-6
PubChem CID: 27695
DTXSID: DTXSID60167123
ChEMBL: CHEMBL36834
EC Number: 625-083-6
Nikkaji: J102.515E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 42.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 212 · 212-213 °C (dec.) (lit.)
끓는 점: 389 · 389.0±15.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.19 · 4.19±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 베이지색
InChI: 1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
SMILES: Cn1c(cc2ccccc12)C(O)=O
NIST: 1 · 1-Methylindole-2-carboxylic acid(16136-58-6)

화학적 성질

Beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

안전 데이터

wgk: 3
rtecs: NL6012400
HS 번호: 29339980
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도• ;Reactant for preparation of keto-indoles as novel indoleamine 2,3-dioxygenase (IDO) inhibitors1• ;Reactant for synthesis of fenbufen and ethacrynic acid derivatives as potential antitumor agents via amide coupling reactions2• ;Reactant for diastereoselective synthesis of vinylated heterocycles via ruthenium-catalyzed oxidative vinylation with alkenes3• ;Reactant for synthesis of 2,3-dihalo indoles via hypervalent iodine mediated decarboxylative halogenation4• ;Reactant for preparation of α-ketoamides as cathepsin S inhibitors with potential applications ag

일반 설명1-Methylindole-2-carboxylic acid reacts with thionyl chloride to yield sulfinyl chlorides.