5-메톡시인돌-3-아세트산

5-Methoxyindoleacetic acid

HCID 18986CAS 3471-31-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
분자식: C11H11NO3
평균 분자량: 205.21 g/mol
단동위원소 질량: 205.07389321

이름 및 식별자

우선 이름: 5-Methoxyindoleacetic acid
IUPAC: 2-(5-methoxy-1H-indol-3-yl)acetic acid
현지명: 5-메톡시인돌-3-아세트산
영어명: 5-Methoxyindole-3-acetic acid
분자식: C11H11NO3
분자량: 205.21

이름 및 동의어

5-Methoxyindole-3-acetic acid3471-31-62-(5-methoxy-1H-indol-3-yl)acetic acid5-Methoxyindoleacetic acidMethoxyindoleacetic acidMSN7CK6ETHDTXSID70188268CHEBI:28281RefChem:536732DTXCID00110759222-438-35-Methoxy-3-indoleacetic acid

이름 더 보기

5-메톡시인돌-3-아세트산5-MeO-IAA5-methoxyindoleaceticacid2-(5-Methoxy-3-indolyl)acetic acid5-Methoxy-IAATIMTEC-BB SBB003497RARECHEM AL BO 14665-Mehtoxyindoleacetic acid5-Methoxy-3-indolaceticacid5-methoxy-indole-3-aceticaci5-Methoxyindol-3-ylessigsure

5-Methoxyindoleacetate5-Methoxyindol-3-ylacetic acidMFCD000056381H-Indole-3-acetic acid, 5-methoxy-(5-Methoxy-1H-indol-3-yl)acetic acid5-Methoxyindole-3-aceticacidINDOLE-3-ACETIC ACID, 5-METHOXY-UNII-MSN7CK6ETH

데이터베이스 식별자

CAS: 3471-31-6
PubChem CID: 18986
DTXSID: DTXSID70188268
ChEMBL: CHEMBL85433
ChEBI: CHEBI:28281
UNII: MSN7CK6ETH
EC Number: 222-438-3
Nikkaji: J139.625K

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 62.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 244

실험 및 물리화학적 성질

Physical DescriptionSolid

Collision Cross Section144 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 145 · 145-148 °C (dec.)(lit.)
끓는 점: 343.88 °C · 343.88°C (rough estimate)
밀도: 1.2235 · 1.2235 (rough estimate)
굴절률: 1.513 · 1.5130 (estimate)
저장 조건: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 수정 같은
산도 계수 (pKa): 4.52 · 4.52±0.30(Predicted)
색상: 밝은 노란색에서 황갈색까지
수용성: 불용성
BRN: 187161 · 187161
InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C(CC(O)=O)=C1

화학적 성질

OFF-WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 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.