Aloin

Base Information

• Chemical Name: Aloin
• CAS No.: 8015-61-0
• Molecular Formula: C21H22O9
• Molecular Weight: 418.39398
• Hs Code.: 2938909090
• Nikkaji Number: J1.791.627K
• Wikipedia: Aloin
• Wikidata: Q27140379
• NCI Thesaurus Code: C76760
• Metabolomics Workbench ID: 66312
• ChEMBL ID: CHEMBL497001
• Mol file: 8015-61-0.mol

Synonyms:alloin;aloin;aloin A;aloin B

Chemical Property of Aloin

Chemical Property:

• PSA: 167.91000
• LogP: -0.89120
• Storage Temp.: 2-8°C
• Solubility.: pyridine: 50 mg/mL, clear, dark red
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 418.12638228
• Heavy Atom Count: 30
• Complexity: 630

Purity/Quality:

99% ^*data from raw suppliers

Aloin(mixtureofAandB) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
• Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO