2-(5-amino-1H-indol-1-yl)ethan-1-ol

• ChemBase ID: 266213
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1(c2c(cc1)cc(cc2)N)CCO
• Canonical SMILES: OCCn1ccc2c1ccc(c2)N
• InChI: InChI=1S/C10H12N2O/c11-9-1-2-10-8(7-9)3-4-12(10)5-6-13/h1-4,7,13H,5-6,11H2
• InChIKey: PBXBPYUFLVXOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-indol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-aminoindol-1-yl)ethanol
• Synonyms: 2-(5-amino-1H-indol-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11213930
• PubChem SID: 164322123
• PubChem CID: 43165354

CALCULATED PROPERTIES

• Acid pKa: 15.468083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7698054
• LogD (pH = 7.4): 0.77656895
• Log P: 0.7766559
• Molar Refractivity: 53.0339 cm^3
• Polarizability: 20.910511 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%