2-amino-2-(5-methylthiophen-2-yl)ethan-1-ol

• ChemBase ID: 284923
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1(sc(cc1)C)C(N)CO
• Canonical SMILES: Cc1ccc(s1)C(CO)N
• InChI: InChI=1S/C7H11NOS/c1-5-2-3-7(10-5)6(8)4-9/h2-3,6,9H,4,8H2,1H3
• InChIKey: BLVLSVVPRJHGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14632395
• PubChem SID: 180670454
• PubChem CID: 56828532

CALCULATED PROPERTIES

• Acid pKa: 14.896668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8067669
• LogD (pH = 7.4): -0.34980622
• Log P: 1.0274215
• Molar Refractivity: 42.4401 cm^3
• Polarizability: 16.572708 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%