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

CAS: 694495-47-1 Cat. No.: E342938 Molecular Weight: 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

Overview

Product Application：

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

Specifications

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

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770780
• Canonical Smiles: 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
• Isomeric SMILES: C[C@@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl
• PubChem CID: 46781027
• Molecular Weight: 393.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Methanol (Slightly), Water (Very Slightly)
• Melt Point(°C): 179-181°C (lit.)
• Molecular Weight: 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

XLogP3