2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 273922
• Molecular Formular: C8H13ClN2OS
• Molecular Mass: 220.71962
• Monoisotopic Mass: 220.04371173
• SMILES: s1c(ccc1)CNC(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)NCc1cccs1.Cl
• InChI: InChI=1S/C8H12N2OS.ClH/c1-9-6-8(11)10-5-7-3-2-4-12-7;/h2-4,9H,5-6H2,1H3,(H,10,11);1H
• InChIKey: XUMOBBLMCJUNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD18785575
• PubChem SID: 164329832
• PubChem CID: 53523728

CALCULATED PROPERTIES

• Acid pKa: 14.370133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6317518
• LogD (pH = 7.4): -1.0750508
• Log P: 0.33919278
• Molar Refractivity: 48.9994 cm^3
• Polarizability: 19.092304 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%