5-methoxy-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 293286
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: COc1cc2c(NCC2)cc1.Cl
• Canonical SMILES: COc1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-11-8-2-3-9-7(6-8)4-5-10-9;/h2-3,6,10H,4-5H2,1H3;1H
• InChIKey: ZWPCYRLOZJUXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-methoxy-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 5-Methoxyindoline hydrochloride

Database IDs

• CAS Number: 4770-39-2
• MDL Number: MFCD07783777
• PubChem SID: 180678817
• PubChem CID: 20035668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.935367
• LogD (pH = 7.4): 1.32024
• Log P: 1.3282412
• Molar Refractivity: 46.0246 cm^3
• Polarizability: 16.859484 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%