4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol; sulfuric acid

• ChemBase ID: 11359
• Molecular Formular: C12H25NO5S
• Molecular Mass: 295.3956
• Monoisotopic Mass: 295.14534391
• SMILES: C1(=CCCCC1)CCNCCCCO.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCCCCNCCC1=CCCCC1
• InChI: InChI=1S/C12H23NO.H2O4S/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12;1-5(2,3)4/h6,13-14H,1-5,7-11H2;(H2,1,2,3,4)
• InChIKey: IBHJLRZIELQVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol; sulfuric acid
• IUPAC Traditional name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol; sulfuric acid
• Synonyms: 4-(2-Cyclohex-1-enyl-ethylamino)-butan-1-ol sulfate

Database IDs

• MDL Number: MFCD06800452
• PubChem SID: 160974666
• PubChem CID: 45074757

CALCULATED PROPERTIES

• Acid pKa: 15.972579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4621693
• LogD (pH = 7.4): -1.0123522
• Log P: 1.7696606
• Molar Refractivity: 61.7687 cm^3
• Polarizability: 24.023426 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false