[1-(cyclopropanesulfonyl)piperidin-4-yl]methanamine

• ChemBase ID: 118508
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S(=O)(=O)(N1CCC(CC1)CN)C1CC1
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C9H18N2O2S/c10-7-8-3-5-11(6-4-8)14(12,13)9-1-2-9/h8-9H,1-7,10H2
• InChIKey: KATOPRGNWLPHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopropanesulfonyl)piperidin-4-yl]methanamine
• IUPAC Traditional name: [1-(cyclopropanesulfonyl)piperidin-4-yl]methanamine
• Synonyms: {[1-(cyclopropylsulfonyl)piperidin-4-yl]methyl}amine

Database IDs

• MDL Number: MFCD16653436
• PubChem SID: 162098467
• PubChem CID: 45496795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.66174
• LogD (pH = 7.4): -3.0492282
• Log P: -0.64617586
• Molar Refractivity: 55.5189 cm^3
• Polarizability: 22.71299 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.446

Product Information

• Purity: 95+%