1-cycloheptylpiperidin-3-amine; sulfuric acid

• ChemBase ID: 15814
• Molecular Formular: C12H26N2O4S
• Molecular Mass: 294.41084
• Monoisotopic Mass: 294.16132832
• SMILES: C1CC(CN(C1)C1CCCCCC1)N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C12H24N2.H2O4S/c13-11-6-5-9-14(10-11)12-7-3-1-2-4-8-12;1-5(2,3)4/h11-12H,1-10,13H2;(H2,1,2,3,4)
• InChIKey: KSDTXOPPTNMZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptylpiperidin-3-amine; sulfuric acid
• IUPAC Traditional name: 1-cycloheptylpiperidin-3-amine; sulfuric acid
• Synonyms: 1-Cycloheptylpiperidin-3-amine sulfate

Database IDs

• MDL Number: MFCD06800451
• PubChem SID: 160979121
• PubChem CID: 45075065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.037085
• LogD (pH = 7.4): -0.8936793
• Log P: 2.1025894
• Molar Refractivity: 60.7643 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false