ent-Cinacalcet Hydrochloride - ≥98% , CAS No.694495-47-1

CAS: 694495-47-1 Cat. No.: E342938 Fórmula: C₂₂H₂₃ClF₃N Peso molecular: 393.87 PubChem CID: 46781027

GRADE & PURITY ≥98%

Synonyms

(S)-N-(1-(naphthalen-1-yl)ethyl)-3-(3-(trifluoroMethyl)phenyl)propan-1-aMine (hydrochloride) | D70782 | (S)-Cinacalcet hydrochloride | EN300-7416405 | 1217809-88-5 | AKOS025295644 | 1-Naphthalenemethanamine, ?-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Product Application：

The (S) enantiomer of Cinacalcet. Used in clinical trial in secondary hyperparathyroidism. Cinacalcet USP Related Compound D (HCl). 

Specifications

Sinónimos

(S)-N-(1-(naphthalen-1-yl)ethyl)-3-(3-(trifluoroMethyl)phenyl)propan-1-aMine (hydrochloride) | D70782 | (S)-Cinacalcet hydrochloride | EN300-7416405 | 1217809-88-5 | AKOS025295644 | 1-Naphthalenemethanamine, ?-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504770780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770780
• Sorrisos canónicos: CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl
• IUPAC Name: N-[(1S)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
• InChIKey: QANQWUQOEJZMLL-NTISSMGPSA-N
• INCHI: 1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m0./s1
• SMILES isoméricas: C[C@@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl
• PubChem CID: 46781027
• Peso molecular: 393.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Trifluoromethylbenzenes Phenylpropylamines Aralkylamines Dialkylamines Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Trifluoromethylbenzene - Phenylpropylamine - Aralkylamine - Monocyclic benzene moiety - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Amine - Alkyl halide - Hydrochloride - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Solubilidade: Methanol (Slightly), Water (Very Slightly)
• Ponto de fusão (°C): 179-181°C (lit.)
• Peso molecular: 393.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 393.147 Da
• Monoisotopic Mass: 393.147 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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