Cinacalcet Impurity D - ≥95% , CAS No.1271930-15-4

CAS: 1271930-15-4 Cat. No.: C987559 PubChem CID: 77231174

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)CCCC4=CC(=CC=C4)C(F)(F)F
• IUPAC Name: N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine
• InChIKey: BMWNEBVDXWCUKG-HSZRJFAPSA-N
• INCHI: 1S/C32H31F6N/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)39(19-7-11-24-9-4-15-27(21-24)31(33,34)35)20-8-12-25-10-5-16-28(22-25)32(36,37)38/h2-6,9-10,13-18,21-23H,7-8,11-12,19-20H2,1H3/t23-/m1/s1
• 異性体SMILES: C[C@H](C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)CCCC4=CC(=CC=C4)C(F)(F)F
• PubChem CID: 77231174

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 Trialkylamines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Trifluoromethylbenzene - Phenylpropylamine - Aralkylamine - Monocyclic benzene moiety - Tertiary amine - Tertiary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Amine - Alkyl halide - 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: 543.600 g/mol
• XLogP3: 9.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 543.236 Da
• Monoisotopic Mass: 543.236 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 680.000
• 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: 1