기본 정보
- 표준 SMILES
O=Cc1c[nH]c2ccccc12- InChIKey
OLNJUISKUQQNIM-UHFFFAOYSA-N- 분자식
- C9-H7-N-O
- 평균 분자량
- 145.16 g/mol
- 단동위원소 질량
- 145.05276384
개요
Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a marine metabolite, a plant metabolite, a human xenobiotic metabolite and a bacterial metabolite. It is a member of indoles, an indole alkaloid and a heteroarenecarbaldehyde.
이름 및 식별자
- 우선 이름
- Indole-3-Carboxaldehyde
- IUPAC
- 1H-indole-3-carbaldehyde
- 영어명
- Indole-3-carboxaldehyde
- 분자식
- C9H7NO
- 분자량
- 145.16
이름 및 동의어
INDOLE-3-CARBOXALDEHYDE487-89-83-Formylindole1H-Indole-3-carboxaldehydeIndole-3-carbaldehydeIndole-3-aldehydebeta-Indolylaldehyde3-indolemethanal7FN04C32UODTXSID5060069CHEBI:28238NSC-10118
이름 더 보기
3-IndolecarboxaldehydeNSC 269470INDOL-3-ALDEHYDE
RefChem:148197DTXCID8040640207-665-81H-Indole-3-carbaldehyde3-IndolecarbaldehydeINDOLE-3-CARBOXYALDEHYDEIndol-3-carboxaldehyde3-Indolealdehyde
데이터베이스 식별자
- CAS
487-89-8- PubChem CID
- 10256
- DTXSID
DTXSID5060069- ChEMBL
CHEMBL147741- ChEBI
CHEBI:28238- UNII
- 7FN04C32UO
- EC Number
- 207-665-8
- Nikkaji
- J26.057F
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 32.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials PropertiesChemical shift
PesticidesBiocide
LogP1.68
Melting Point197 - 199 °C
Vapor Pressure0.00043 [mmHg]
Physical Description
Tan powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section125.38 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 193 · 193-198 °C(lit.)
- 끓는 점
- 264.27 °C · 264.27°C (rough estimate)
- 밀도
- 1.1555 · 1.1555 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 인화점
- 240 °C · 240 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 15.5 · 15.50±0.30(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 미색~베이지 브라운
- 수용성
- 물에 불용성.
- BRN
- 114117 · 114117
- 안정성
- 흡습성
- InChI
- 1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
- InChIKey
- OLNJUISKUQQNIM-UHFFFAOYSA-N
- SMILES
- O=Cc1c[nH]c2ccccc12
- LogP
- 1.68 · 1.680
- NIST
- 3 · 3-Indole aldehyde(487-89-8)
- EPA
- 1 H-Indole-3-carboxaldehyde · 1H-Indole-3-carboxaldehyde (487-89-8)
화학적 성질
Indole-3-aldehyde [487-89-8], C9H7NO, Mr 145.16, mp 194 ℃, forms colorless crystals. It is readily soluble in ethanol and slightly soluble in cold water. It can be produced by Vilsmeier reaction of indole with formylmethylaniline or with dimethylformamide and phosphorus oxychloride. Indole-3-aldehyde can be used to make D,L-tryptophan and cyanine dyes.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.9% (1 of 34) of reports.
Warning
H315 (97.1%): 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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information1H-Indole-3-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses smooth muscle relaxation and changes in motor activity in intraperitoneal lethal-dose studies of mice (LDLo = 600 mg/kg); [RTECS] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.1%)
안전 및 보호
Protective Action Criteria (PAC)
2.6 [ppm]
29 [ppm]
170 [ppm]
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NL5993600
- HS 번호
- 29339990
- hazard_code
- Xi
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- F 고인화성물질
- 9-23
- 위험 참고 사항
- Irritant/Keep Cold
- 자연 발화 온도
- >550 °C
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing Information1H-Indole-3-carboxaldehyde: ACTIVE
응용 분야
용도Indole-3-carboxaldehyde is a biochemical used to prepare analogs of the indole phytoalexin cyclobrassinin with NR1R2 group. It was also used as the starting material for the synthesis of higher order indoles including isoindolo[2,1-a]indoles, aplysinopsins, and 4-substituted-tetrahydrobenz[cd]indoles.
일반 설명Indole-3-carboxaldehyde can undergo Schiff bases condensation to form multifunctional silica nano-vehicles and magnetic nanoparticles.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group.
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