4-Tolylacetyl-coenzyme A

Base Information

• Chemical Name: 4-Tolylacetyl-coenzyme A
• CAS No.: 124924-92-1
• Molecular Formula: C30H44 N7 O17 P3 S
• Molecular Weight: 899.6933
• DSSTox Substance ID: DTXSID30924967
• Wikidata: Q82899199
• Mol file: 124924-92-1.mol

Synonyms:4-tolylacetyl-CoA;4-tolylacetyl-coenzyme A;coenzyme A, 4-tolylacetyl-;p-tolylacetyl-coenzyme A

Chemical Property of 4-Tolylacetyl-coenzyme A

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 425.34000
• Density: 1.76g/cm³
• LogP: 2.47760
• XLogP3: -3.7
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 22
• Exact Mass: 899.17272513
• Heavy Atom Count: 58
• Complexity: 1560

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
• Isomeric SMILES: CC1=CC=C(C=C1)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O