N-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine

• ChemBase ID: 61445
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1NC1CCNCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O4S/c1-20(18,19)10-2-3-11(12(8-10)15(16)17)14-9-4-6-13-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3
• InChIKey: ULSPPJWACQMNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine
• IUPAC Traditional name: N-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine
• Synonyms: N-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine; N-[4-(Methylsulfonyl)-2-nitrophenyl]piperidin-4-amine

Database IDs

• CAS Number: 849035-94-5
• MDL Number: MFCD04037967
• PubChem SID: 162027186
• PubChem CID: 2761090

CALCULATED PROPERTIES

• Acid pKa: 12.704338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.683883
• LogD (pH = 7.4): -1.8056965
• Log P: 0.52007484
• Molar Refractivity: 77.7365 cm^3
• Polarizability: 29.391407 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false