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

• ChemBase ID: 69758
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: [C@@H](CCNC)(O)c1cccs1
• Canonical SMILES: CNCC[C@@H](c1cccs1)O
• InChI: InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
• InChIKey: YEJVVFOJMOHFRL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: (1S)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol
• Synonyms: (S)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol; (1S)-(-)-3-(Methylamino)-1-(thien-2-yl)propan-1-ol; (S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol; (S)-3-Methylamino-1-(2-thienyl)-1-propanol; N-Methyl-(S)-(-)-3-Hydroxy-3-(2-thiophen)propylamine; (S)-1-β-Hydroxy-1-(2-thienyl)-3-methylaminopropane; (S)-(-)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol

Database IDs

• CAS Number: 116539-55-0
• MDL Number: MFCD07357308
• PubChem SID: 162035483
• PubChem CID: 10095047

CALCULATED PROPERTIES

• Acid pKa: 14.015914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.312066
• LogD (pH = 7.4): -1.2947512
• Log P: 0.8741008
• Molar Refractivity: 47.0238 cm^3
• Polarizability: 18.489101 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pink Solid
• Melting Point: 62-67°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H961815

A Duloxetine intermediate.