ent-Cinacalcet Hydrochloride - ≥97% , CAS No.1217809-88-5

CAS: 1217809-88-5 Cat. No.: E692711 分子式: C₂₂H₂₃ClF₃N 分子量: 393.9 EC番号: 111-695-6 PubChem CID: 46781027

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

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

代替CAS番号

694495-47-1

PubChem CID

46781027

分子量

393.9

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

• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1217809-88-5, the molecular formula is C22H23ClF3N, and the molecular weight is 393.9 g/mol. InChIKey QANQWUQOEJZMLL-NTISSMGPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.