4-amino-1-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 116497
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: N1(C(=O)CC(C1)N)Cc1sccc1
• Canonical SMILES: NC1CC(=O)N(C1)Cc1cccs1
• InChI: InChI=1S/C9H12N2OS/c10-7-4-9(12)11(5-7)6-8-2-1-3-13-8/h1-3,7H,4-6,10H2
• InChIKey: JMIWBNCKYHZWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-Amino-1-(2-thienylmethyl)-2-pyrrolidinone

Database IDs

• MDL Number: MFCD12190612
• PubChem SID: 162102228
• PubChem CID: 43521134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6974049
• LogD (pH = 7.4): -1.5504698
• Log P: 0.25554332
• Molar Refractivity: 51.5221 cm^3
• Polarizability: 20.208017 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.477

Product Information

• Purity: 95+%