2-amino-4-methyl-1-(thiophen-2-yl)pentan-1-ol

• ChemBase ID: 242137
• Molecular Formular: C10H17NOS
• Molecular Mass: 199.31308
• Monoisotopic Mass: 199.10308517
• SMILES: c1(C(C(CC(C)C)N)O)sccc1
• Canonical SMILES: CC(CC(C(c1cccs1)O)N)C
• InChI: InChI=1S/C10H17NOS/c1-7(2)6-8(11)10(12)9-4-3-5-13-9/h3-5,7-8,10,12H,6,11H2,1-2H3
• InChIKey: WCWGGHDZPYNFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1-(thiophen-2-yl)pentan-1-ol
• IUPAC Traditional name: 2-amino-4-methyl-1-(thiophen-2-yl)pentan-1-ol
• Synonyms: 2-amino-4-methyl-1-(thiophen-2-yl)pentan-1-ol

Database IDs

• MDL Number: MFCD11935721
• PubChem SID: 164298047
• PubChem CID: 19378595

CALCULATED PROPERTIES

• Acid pKa: 13.48585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9031207
• LogD (pH = 7.4): 0.23275004
• Log P: 2.0522459
• Molar Refractivity: 55.4762 cm^3
• Polarizability: 22.169012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%