[4-(piperidine-1-sulfonyl)phenyl]methanamine

• ChemBase ID: 249275
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2
• InChIKey: BCDIURNDMMBMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(piperidine-1-sulfonyl)phenyl]methanamine
• Synonyms: 1-[4-(piperidin-1-ylsulfonyl)phenyl]methanamine; (4-(Piperidin-1-ylsulfonyl)phenyl)methanamine

Database IDs

• CAS Number: 205259-71-8
• MDL Number: MFCD06090860
• PubChem SID: 164305185
• PubChem CID: 4962234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9593344
• LogD (pH = 7.4): -0.856239
• Log P: 1.0027633
• Molar Refractivity: 68.6247 cm^3
• Polarizability: 27.442787 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%; 95+%