2-amino-1-(thiophen-3-yl)ethan-1-ol

• ChemBase ID: 118441
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: c1(cscc1)C(O)CN
• Canonical SMILES: NCC(c1cscc1)O
• InChI: InChI=1S/C6H9NOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4,6,8H,3,7H2
• InChIKey: RKUNYEOWLVWVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(thiophen-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(thiophen-3-yl)ethanol
• Synonyms: 2-amino-1-(3-thienyl)ethanol; 2-amino-1-(thiophen-3-yl)ethan-1-ol

Database IDs

• CAS Number: 102090-45-9
• MDL Number: MFCD09041525
• PubChem SID: 162102596
• PubChem CID: 16768049

CALCULATED PROPERTIES

• Acid pKa: 13.861994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6698792
• LogD (pH = 7.4): -1.3973147
• Log P: 0.24912126
• Molar Refractivity: 37.5997 cm^3
• Polarizability: 14.811159 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.85
• Hydrophobicity(logP): -0.079

Product Information

• Purity: 95%