1-amino-2-(thiophen-2-yl)propan-2-ol

• ChemBase ID: 278033
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1(C(O)(CN)C)sccc1
• Canonical SMILES: NCC(c1cccs1)(O)C
• InChI: InChI=1S/C7H11NOS/c1-7(9,5-8)6-3-2-4-10-6/h2-4,9H,5,8H2,1H3
• InChIKey: ZJJKSRKFQJJIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(thiophen-2-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(thiophen-2-yl)propan-2-ol
• Synonyms: 1-amino-2-(thiophen-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD09901577
• PubChem SID: 164333943
• PubChem CID: 24271630

CALCULATED PROPERTIES

• Acid pKa: 13.562276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2466362
• LogD (pH = 7.4): -0.94426954
• Log P: 0.6621373
• Molar Refractivity: 42.022 cm^3
• Polarizability: 16.651041 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%