2-Amyl-5-methylphenol - 10mM in DMSO , CAS No.1300-94-3

CAS: 1300-94-3 Cat. No.: A421174 분자식: C₁₂H₁₈O 분자량: 178.28 EC 번호: 215-094-0

GRADE & PURITY 10mM in DMSO

Synonyms

05W904P57F | Amylmetacresol [INN:BAN] | 6-Pentyl-m-cresol | NCGC00180998-01 | Tox21_112651 | FT-0620948 | 6-N-AMYL-M-CRESOL [MI] | AKOS015912095 | EN300-7404783 | UNII-05W904P57F | Amylmetacresol; 5-Methyl-2-pentylphenol | 5-methyl-2-N-pentylphenol, Aldri

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

05W904P57F | Amylmetacresol [INN:BAN] | 6-Pentyl-m-cresol | NCGC00180998-01 | Tox21_112651 | FT-0620948 | 6-N-AMYL-M-CRESOL [MI] | AKOS015912095 | EN300-7404783 | UNII-05W904P57F | Amylmetacresol; 5-Methyl-2-pentylphenol | 5-methyl-2-N-pentylphenol, Aldri

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

제품 특성

ALogP

4.4

이름과 식별자

Pubchem Sid

528756392

정식 스마일

CCCCCC1=C(C=C(C=C1)C)O

IUPAC Name

5-methyl-2-pentylphenol

InChIKey

CKGWFZQGEQJZIL-UHFFFAOYSA-N

INCHI

1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

이성체 SMILES

CCCCCC1=C(C=C(C=C1)C)O

RTECS

GP3100000

분자량

178.28

Reaxy-Rn

2440952

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2440952&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• External Descriptors: phenols

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)

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

관련 대상(비인간)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

작용 메커니즘

화학 및 물리적 특성

• 감도: air sensitive
• 굴절률: 1.51
• 발화점(°C): 125 °C
• 끓는점(°C): 139°C/15mmHg(lit.)
• 분자량: 178.270 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 178.136 Da
• Monoisotopic Mass: 178.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 133.000
• 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