4-(1-Methylpiperidin-4-yl)benzoic acid - ≥95% , CAS No.281234-85-3

CAS: 281234-85-3 Cat. No.: M588551 Peso molecular: 219.29 Número EC: 958-861-1

GRADE & PURITY ≥95%

Synonyms

4-(1-methyl-piperdin-4-yl)-benzoic acid | MFCD13191658 | FT-0685037 | AKOS015949367 | NOFWSNMLTCIWPD-UHFFFAOYSA-N | s11412 | SCHEMBL1305458 | BS-16840 | DTXSID30592408 | 4-(1-METHYLPIPERIDIN-4-YL)BENZOICACID | J-513233 | 4-(1-METHYL-PIPERIDIN-4-YL)-BENZOI

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

4-(1-methyl-piperdin-4-yl)-benzoic acid | MFCD13191658 | FT-0685037 | AKOS015949367 | NOFWSNMLTCIWPD-UHFFFAOYSA-N | s11412 | SCHEMBL1305458 | BS-16840 | DTXSID30592408 | 4-(1-METHYLPIPERIDIN-4-YL)BENZOICACID | J-513233 | 4-(1-METHYL-PIPERIDIN-4-YL)-BENZOI

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504768679
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768679
• Sonrisas canónicas: CN1CCC(CC1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(1-methylpiperidin-4-yl)benzoic acid
• InChIKey: NOFWSNMLTCIWPD-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO2/c1-14-8-6-11(7-9-14)10-2-4-12(5-3-10)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
• Isómeros SMILES: CN1CCC(CC1)C2=CC=C(C=C2)C(=O)O
• Peso molecular: 219.29
• Reaxy-Rn: 11461029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11461029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzoic acids Benzoyl derivatives Aralkylamines Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 219.280 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.126 Da
• Monoisotopic Mass: 219.126 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 238.000
• 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