2-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-ol

• ChemBase ID: 263695
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12N(CCc2ccc(c1)N)CCO
• Canonical SMILES: OCCN1CCc2c1cc(N)cc2
• InChI: InChI=1S/C10H14N2O/c11-9-2-1-8-3-4-12(5-6-13)10(8)7-9/h1-2,7,13H,3-6,11H2
• InChIKey: RHOYLAYWXLSPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(6-amino-2,3-dihydroindol-1-yl)ethanol
• Synonyms: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11147869
• PubChem SID: 164319605
• PubChem CID: 28492280

CALCULATED PROPERTIES

• Acid pKa: 15.579204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45425028
• LogD (pH = 7.4): 0.5999326
• Log P: 0.6021502
• Molar Refractivity: 54.7889 cm^3
• Polarizability: 19.78344 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%