6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 241043
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(C(CC1O)(C)C)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(O)CC2(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2)6-10(13)8-5-7(12)3-4-9(8)11/h3-5,10,13H,6,12H2,1-2H3
• InChIKey: JLXSVICIDAARHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 6-amino-3,3-dimethyl-1,2-dihydroinden-1-ol
• Synonyms: 6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD17267461
• PubChem SID: 164296953
• PubChem CID: 18399977

CALCULATED PROPERTIES

• Acid pKa: 14.5074835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.474419
• LogD (pH = 7.4): 1.5078175
• Log P: 1.5082606
• Molar Refractivity: 54.1788 cm^3
• Polarizability: 20.483515 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%