Cilomilast - Moligand™, ≥98% , CAS No.153259-65-5

CAS: 153259-65-5 Cat. No.: C124965 Molecular Weight: 343.42

GRADE & PURITY Moligand™, ≥98%

Synonyms

(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid | 6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-methanol | 8ATB1C1R6X | BDBM14773 | GLXC-25763 | J-520044 | cis-4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexanecarboxylic

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(1s, 4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid | 6, 6-Dimethyl-bicyclo[3, 1, 1]hept-2-ene-2-methanol | 8ATB1C1R6X | BDBM14773 | GLXC-25763 | J-520044 | cis-4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexanecarboxylic

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Cilomilast(Ariflo, SB-207499) is among the first of a new generation of PDE4 inhibitors (Ki ≈100 nM). Cilomilast (SB-207499) inhibits HPDE4 and LPDE4 catalytic activity with equal potency (Ki ≈100 nM). SB-207499 and rolipram a

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188235
• Canonical Smiles: COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3
• IUPAC Name: 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
• InChIKey: CFBUZOUXXHZCFB-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
• Isomeric SMILES: COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3
• WGK Germany: 3
• Molecular Weight: 343.42
• Reaxy-Rn: 8011208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8011208&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: DMSO 69 mg/mL Water <1 mg/mL Ethanol 50 mg/mL
• Molecular Weight: 343.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 343.178 Da
• Monoisotopic Mass: 343.178 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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