(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 69375
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: C(C[C@@H](c1cccs1)O)N(C)C
• Canonical SMILES: CN(CC[C@@H](c1cccs1)O)C
• InChI: InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3/t8-/m0/s1
• InChIKey: XWCNSHMHUZCRLN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: (1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
• Synonyms: (1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol; (S)-N,N-Dimethyl-3-(2-thienyl)-3-hydroxypropanamine; (1S)-3-(Dimethylamino)-1-(2-thienyl)-1-propanol; (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine; (S)-1-β-Hydroxy-1-(2-thienyl)-3-dimethylaminopropane; (S)-(-)-N,N-Dimethyl-3-hydroxy-3-(2-thienyl)propanamine

Database IDs

• CAS Number: 132335-44-5
• MDL Number: MFCD07782107
• PubChem SID: 162035101
• PubChem CID: 9964277

CALCULATED PROPERTIES

• Acid pKa: 14.015446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8254272
• LogD (pH = 7.4): -0.14749803
• Log P: 1.2571487
• Molar Refractivity: 52.3185 cm^3
• Polarizability: 20.32851 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 74-76°C
• Hydrophobicity(logP): 1.125

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - H961825

A Duloxetine intermediate.