1-{[(3-methylthiophen-2-yl)methyl]amino}propan-2-ol; oxalic acid

• ChemBase ID: 121470
• Molecular Formular: C11H17NO5S
• Molecular Mass: 275.32138
• Monoisotopic Mass: 275.08274365
• SMILES: C(=O)(C(=O)O)O.c1(c(ccs1)C)CNCC(O)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CNCc1sccc1C)O
• InChI: InChI=1S/C9H15NOS.C2H2O4/c1-7-3-4-12-9(7)6-10-5-8(2)11;3-1(4)2(5)6/h3-4,8,10-11H,5-6H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: RCXHJCUOWKBMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-methylthiophen-2-yl)methyl]amino}propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-{[(3-methylthiophen-2-yl)methyl]amino}propan-2-ol; oxalic acid
• Synonyms: 1-(((3-methylthiophen-2-yl)methyl)amino)propan-2-ol oxalate

Database IDs

• PubChem SID: 162215823
• PubChem CID: 51051841

CALCULATED PROPERTIES

• Acid pKa: 15.295987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3922633
• LogD (pH = 7.4): 0.01130638
• Log P: 1.6843704
• Molar Refractivity: 51.9482 cm^3
• Polarizability: 20.245697 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2