3-Nitrotyramine - ≥98% , CAS No.49607-15-0

CAS: 49607-15-0 Cat. No.: N193570 분자식: C₈H₁₀N₂O₃ 분자량: 182.18

GRADE & PURITY ≥98%

Synonyms

CHEBI:71233 | 3-Nitrotyramine | A871771 | 4-(2-Aminoethyl)-2-nitrophenol | MFCD00238620 | Q27139458 | I11254 | Phenol, 4-(2-aminoethyl)-2-nitro- | DTXSID50596867 | IUCYCHQMRZWPGT-UHFFFAOYSA-N | 1-amino-2-(3-nitro-4-hydroxyphenyl)ethane | SCHEMBL1467557 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

동의어

CHEBI:71233 | 3-Nitrotyramine | A871771 | 4-(2-Aminoethyl)-2-nitrophenol | MFCD00238620 | Q27139458 | I11254 | Phenol, 4-(2-aminoethyl)-2-nitro- | DTXSID50596867 | IUCYCHQMRZWPGT-UHFFFAOYSA-N | 1-amino-2-(3-nitro-4-hydroxyphenyl)ethane | SCHEMBL1467557 |

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1CCN)[N+](=O)[O-])O
• IUPAC Name: 4-(2-aminoethyl)-2-nitrophenol
• InChIKey: IUCYCHQMRZWPGT-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2
• 이성체 SMILES: C1=CC(=C(C=C1CCN)[N+](=O)[O-])O
• 분자량: 182.18
• Reaxy-Rn: 2837315
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2837315&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Phenethylamines Nitrobenzenes Nitroaromatic compounds 2-arylethylamines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Phenethylamine - Nitroaromatic compound - 2-arylethylamine - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• External Descriptors: C-nitro compound - tyramines

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

화학 및 물리적 특성

• 분자량: 182.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.069 Da
• Monoisotopic Mass: 182.069 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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