Ronacaleret Hydrochloride - ≥99% , CAS No.702686-96-2

CAS: 702686-96-2 Cat. No.: R1315946 Molecular Weight: 484 EC Number: 815-092-5

GRADE & PURITY ≥99%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(CC1CC2=CC=CC=C2C1)NC[C@H](COC3=C(C(=CC(=C3)CCC(=O)O)F)F)O.Cl
• IUPAC Name: 3-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid;hydrochloride
• InChIKey: BQGSCEAKPBWIDI-VEIFNGETSA-N
• INCHI: 1S/C25H31F2NO4.ClH/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27;/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31);1H/t20-;/m1./s1
• Molecular Weight: 484

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Indanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Aralkylamines Fluorobenzenes Aryl fluorides Secondary alcohols 1,2-aminoalcohols Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 3-phenylpropanoic-acid - Indane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Secondary alcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• Molecular Weight: 484.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 483.199 Da
• Monoisotopic Mass: 483.199 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 590.000
• 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