6-methyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 276012
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c12NCCc1ccc(c2)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)NCC2.Cl
• InChI: InChI=1S/C9H11N.ClH/c1-7-2-3-8-4-5-10-9(8)6-7;/h2-3,6,10H,4-5H2,1H3;1H
• InChIKey: SPUGHBCICZOHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 6-methyl-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 6-methyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD08752588
• PubChem SID: 164331922
• PubChem CID: 53350377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9356816
• LogD (pH = 7.4): 1.9984713
• Log P: 1.9993339
• Molar Refractivity: 44.6026 cm^3
• Polarizability: 16.130634 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%