[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]sulfonic acid

• ChemBase ID: 119361
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: S(=O)(=O)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: OS(=O)(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C10H19NO4S/c12-16(13,14)15-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10H,1-8H2,(H,12,13,14)/t9-,10+/m0/s1
• InChIKey: CNAMMIWTQITTHV-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]sulfonic acid
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxysulfonic acid
• Synonyms: ((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl hydrogen sulfate

Database IDs

• PubChem SID: 162107542
• PubChem CID: 6350980

CALCULATED PROPERTIES

• Acid pKa: -1.3416785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5023927
• LogD (pH = 7.4): -0.5106012
• Log P: -0.502292
• Molar Refractivity: 60.2356 cm^3
• Polarizability: 24.61004 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers1:1
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-0747

2 Isomers1:1