4-chloro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 235004
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: c12C(CNc1cccc2Cl)(C)C.Cl
• Canonical SMILES: Clc1cccc2c1C(C)(C)CN2.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c1-10(2)6-12-8-5-3-4-7(11)9(8)10;/h3-5,12H,6H2,1-2H3;1H
• InChIKey: ZBUXZZKEXRLBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 4-chloro-3,3-dimethyl-1,2-dihydroindole hydrochloride
• Synonyms: 4-chloro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD22056353
• PubChem SID: 164290914
• PubChem CID: 71755407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8180196
• LogD (pH = 7.4): 2.8327398
• Log P: 2.8329308
• Molar Refractivity: 53.2359 cm^3
• Polarizability: 19.886906 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.829

Product Information

• Purity: 95%