Azone - pharmaceutical grade, PharmPure™ , CAS No.59227-89-3

CAS: 59227-89-3 Cat. No.: A104375 분자식: C₁₈H₃₅NO 분자량: 281.48 EC 번호: 261-668-9

GRADE & PURITY PharmPure™, Pharmaceutical grade

Synonyms

AXTGDCSMTYGJND-UHFFFAOYSA-N | BCP10858 | Q27252353 | HSDB 7660 | Laurocapram [USAN:INN] | SR-01000944876 | Laurocapram (water soluble) | N-n-dodecylcaprolactam | FT-0627723 | 1-dodecylazacycloheptane-2-one | Azone | 2H-AZEPIN-2-ONE, HEXAHYDRO-N-LAURYL- |

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

AXTGDCSMTYGJND-UHFFFAOYSA-N | BCP10858 | Q27252353 | HSDB 7660 | Laurocapram [USAN:INN] | SR-01000944876 | Laurocapram (water soluble) | N-n-dodecylcaprolactam | FT-0627723 | 1-dodecylazacycloheptane-2-one | Azone | 2H-AZEPIN-2-ONE, HEXAHYDRO-N-LAURYL- |

사양 및 순도

pharmaceutical grade, PharmPure™

보관 조건

Room temperature

배송

Normal

등급

PharmPure™, 제약 등급

이름과 식별자

Pubchem Sid

528772591

정식 스마일

CCCCCCCCCCCCN1CCCCCC1=O

IUPAC Name

1-dodecylazepan-2-one

InChIKey

AXTGDCSMTYGJND-UHFFFAOYSA-N

INCHI

1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

이성체 SMILES

CCCCCCCCCCCCN1CCCCCC1=O

RTECS

CM3995000

분자량

281.48

Reaxy-Rn

167211

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=167211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• External Descriptors: Not available

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)

Homo sapiens (32628 Activities)

Explore this target

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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: >Solubility: insoluble in water, soluble in ethanol, ether, acetone, and benzene
• 굴절률: 1.460-1.473
• 발화점(°C): 165 °C
• 끓는점(°C): 160 °C/0.6 mmHg
• 녹는점(°C): -7°C(lit.)
• 분자량: 281.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 11
• Exact Mass: 281.272 Da
• Monoisotopic Mass: 281.272 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 240.000
• 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