4-chloro-6-methoxy-1H-indole

• ChemBase ID: 91231
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: [nH]1ccc2c1cc(cc2Cl)OC
• Canonical SMILES: COc1cc(Cl)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H8ClNO/c1-12-6-4-8(10)7-2-3-11-9(7)5-6/h2-5,11H,1H3
• InChIKey: ROZQWTXWGPFHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-1H-indole
• IUPAC Traditional name: 4-chloro-6-methoxy-1H-indole
• Synonyms: 4-Chloro-6-methoxyindole; 4-Chloro-6-methoxy Indole

Database IDs

• CAS Number: 93490-31-4
• MDL Number: MFCD00238559
• PubChem SID: 162077935
• PubChem CID: 124511

CALCULATED PROPERTIES

• Acid pKa: 16.054674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.518381
• LogD (pH = 7.4): 2.518381
• Log P: 2.518381
• Molar Refractivity: 48.4125 cm^3
• Polarizability: 19.923328 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - OR6800T

A promutagen derived from fava beans.

Toronto Research Chemicals - C368000

A promutagen from fava beans.