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

CAS: 694495-47-1 Cat. No.: E342938 分子式: C₂₂H₂₃ClF₃N 分子量: 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

概要

Product Application：

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

Specifications

同義語

(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

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504770780

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770780

カノニカル・スマイル

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

異性体SMILES

C[C@@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl

PubChem CID

46781027

分子量

393.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Methanol (Slightly), Water (Very Slightly)
• 融点（°C）: 179-181°C (lit.)
• 分子量: 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