(2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane

• ChemBase ID: 131864
• Molecular Formular: C15H26N2
• Molecular Mass: 234.38034
• Monoisotopic Mass: 234.20959884
• SMILES: C1CCN2CC3CC([C@H]2C1)CN1[C@H]3CCCC1
• Canonical SMILES: C1CC[C@@H]2N(C1)CC1CC2CN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15+
• InChIKey: SLRCCWJSBJZJBV-ZMYVRHLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane
• IUPAC Traditional name: sparteine sulphate
• Synonyms: 6-Phosphogluconic acid tris(cyclohexylamine) salt; D-Gluconate 6-phosphate tris(cyclohexylamine) salt; 6-Phosphogluconic acid tri(cyclohexylammonium) salt

Database IDs

• CAS Number: 108347-81-5
• MDL Number: MFCD00069563
• PubChem SID: 24898871; 162226141
• PubChem CID: 16212687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3671618
• LogD (pH = 7.4): -0.38936847
• Log P: 2.0278275
• Molar Refractivity: 71.823 cm^3
• Polarizability: 28.518066 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Type: Grade V

DETAILS

Sigma Aldrich - P7752

Preparation Note
Prepared by a modification of the procedure of Seegmiller, J.E., et al., J. Biol. Chem., 192, 175 (1951).