(-)-cis-2-Benzylaminocyclohexanemethanol - ≥98% , CAS No.71581-93-6

CAS: 71581-93-6 Cat. No.: C153309 Fórmula: C₁₄H₂₁NO Peso molecular: 219.33 Número CE: 623-138-9

GRADE & PURITY ≥98%

Synonyms

A923393 | Cyclohexanemethanol,2-[(phenylmethyl)amino]-,(1S,2R)- | B1118 | MFCD00151396 | cis-(1S,2R)-(-)-2-(Benzylamino)cyclohexanemethanol | [(1S,2R)-2-(benzylamino)cyclohexyl]methanol | (-)-cis-2-Benzylaminocyclohexanemethanol | cis-(1s,2r)-(-)-2-benzyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A923393 | Cyclohexanemethanol,2-[(phenylmethyl)amino]-,(1S,2R)- | B1118 | MFCD00151396 | cis-(1S,2R)-(-)-2-(Benzylamino)cyclohexanemethanol | [(1S,2R)-2-(benzylamino)cyclohexyl]methanol | (-)-cis-2-Benzylaminocyclohexanemethanol | cis-(1s,2r)-(-)-2-benzyl

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1CCC(C(C1)CO)NCC2=CC=CC=C2
• IUPAC Name: [(1S,2R)-2-(benzylamino)cyclohexyl]methanol
• InChIKey: BRQFIORUNWWNBM-ZIAGYGMSSA-N
• INCHI: 1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m1/s1
• SMILES isoméricas: C1CC[C@H]([C@H](C1)CO)NCC2=CC=CC=C2
• WGK Alemanha: 3
• Peso molecular: 219.33
• Reaxy-Rn: 13464967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13464967&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Cyclohexylamines Aralkylamines 1,3-aminoalcohols Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Cyclohexylamine - Aralkylamine - 1,3-aminoalcohol - Secondary amine - Secondary aliphatic amine - Alcohol - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propriedades químicas e físicas

• Rotação específica [α]: -24° (C=1,MeOH)
• Ponto de fusão (°C): 68 °C
• Peso molecular: 219.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 219.162 Da
• Monoisotopic Mass: 219.162 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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