5-tert-butyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 267072
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(cc2c(NCC2)cc1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1ccc2c(c1)CCN2)(C)C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;/h4-5,8,13H,6-7H2,1-3H3;1H
• InChIKey: URWPFAWJZJRKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040127
• PubChem SID: 164322982
• PubChem CID: 47002923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9330897
• LogD (pH = 7.4): 3.0295877
• Log P: 3.0309687
• Molar Refractivity: 58.2273 cm^3
• Polarizability: 21.667715 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%