N-(1-methanesulfonylpropan-2-yl)cyclopropanamine

• ChemBase ID: 273920
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S(=O)(=O)(CC(NC1CC1)C)C
• Canonical SMILES: CC(CS(=O)(=O)C)NC1CC1
• InChI: InChI=1S/C7H15NO2S/c1-6(5-11(2,9)10)8-7-3-4-7/h6-8H,3-5H2,1-2H3
• InChIKey: AITRKZFZLMGCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpropan-2-yl)cyclopropanamine
• IUPAC Traditional name: N-(1-methanesulfonylpropan-2-yl)cyclopropanamine
• Synonyms: N-(1-methanesulfonylpropan-2-yl)cyclopropanamine

Database IDs

• MDL Number: MFCD18838704
• PubChem SID: 164329830
• PubChem CID: 54592973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.383832
• LogD (pH = 7.4): -1.6900351
• Log P: -0.63104635
• Molar Refractivity: 44.3908 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): -0.444

Product Information

• Purity: 95%