Indole - CP, ≥98% , CAS No.120-72-9

CAS: 120-72-9 Cat. No.: I104725 분자식: C₈H₇N 분자량: 117.15 Beilstein Registry Number: 107693 EC 번호: 204-420-7

GRADE & PURITY CP, ≥98%

Synonyms

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

사양 및 순도

CP, ≥98%

보관 조건

Room temperature

배송

Normal

등급

CP

순수함

≥98%

이름과 식별자

Pubchem Sid

508812935

정식 스마일

C1=CC=C2C(=C1)C=CN2

IUPAC Name

1H-indole

InChIKey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

INCHI

1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

이성체 SMILES

C1=CC=C2C(=C1)C=CN2

WGK 독일

1

RTECS

NL2450000

UN 번호

2811

포장 그룹

III

분자량

117.15

Beilstein

107693

Reaxy-Rn

107693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: an indole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADK Tchem Adenosine kinase (1481 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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MCF7 (126967 Activities)

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MRC5 (9203 Activities)

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SK-N-SH (1499 Activities)

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U-251 (51189 Activities)

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U-87 MG (3946 Activities)

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A549 (127892 Activities)

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NCI-H292 (733 Activities)

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MDA-MB-231 (73002 Activities)

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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

Discover Target: CDK5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)

Discover Target: GSK3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ITGAL Tclin Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (760 Activities)

Discover Target: ITGAL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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Saccharomyces cerevisiae (19171 Activities)

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Cutibacterium acnes (887 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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INS1 (2867 Activities)

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E Lysozyme (95 Activities)

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Plutella xylostella (1838 Activities)

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PYGM Glycogen phosphorylase, muscle form (1331 Activities)

Discover Target: PYGM

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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Spodoptera exigua (540 Activities)

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CA3 Carbonic anhydrase 3 (27 Activities)

Discover Target: CA3

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작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive.
• 굴절률: 1.609
• 발화점(°F): 249°F
• 발화점(°C): 121°C
• 끓는점(°C): 254°C
• 녹는점(°C): 52.5°C
• 분자량: 117.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1