2-amino-1-(1-benzothiophen-2-yl)ethan-1-ol

• ChemBase ID: 237614
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: c1(sc2c(c1)cccc2)C(O)CN
• Canonical SMILES: NCC(c1cc2c(s1)cccc2)O
• InChI: InChI=1S/C10H11NOS/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5,8,12H,6,11H2
• InChIKey: DBAUVLAWSVALIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1-benzothiophen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(1-benzothiophen-2-yl)ethanol
• Synonyms: 2-amino-1-(1-benzothiophen-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD04038403
• PubChem SID: 164293524
• PubChem CID: 2756344

CALCULATED PROPERTIES

• Acid pKa: 13.596377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4106269
• LogD (pH = 7.4): -0.055111848
• Log P: 1.4771435
• Molar Refractivity: 53.6181 cm^3
• Polarizability: 22.33352 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%