3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid

• ChemBase ID: 173304
• Molecular Formular: C10H15NO5S
• Molecular Mass: 261.2948
• Monoisotopic Mass: 261.06709359
• SMILES: c1cc(sc1)C(CCNC)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCCC(c1cccs1)O
• InChI: InChI=1S/C8H13NOS.C2H2O4/c1-9-5-4-7(10)8-3-2-6-11-8;3-1(4)2(5)6/h2-3,6-7,9-10H,4-5H2,1H3;(H,3,4)(H,5,6)
• InChIKey: VMAGTTSBAPAUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid
• IUPAC Traditional name: 3-(methylamino)-1-(thiophen-2-yl)propan-1-ol; oxalic acid
• Synonyms: α-[2-(Methylamino)ethyl]-2-thiophenemethanol Ethanedioate; 3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol Oxalate

Database IDs

• CAS Number: 1035456-54-2
• PubChem SID: 164229214
• PubChem CID: 71750189

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: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M287250

An impurity of Duloxetine (D721000).