[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid amine

• ChemBase ID: 147145
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C.N
• Canonical SMILES: O=C1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C.N
• InChI: InChI=1S/C10H16O4S.H3N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);1H3/t7-,10-;/m0./s1
• InChIKey: JTMZBRWRXFAITF-YUWZRIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid amine
• IUPAC Traditional name: (S)-camphorsulfonic acid amine
• Synonyms: (1R)-(-)-10-Camphorsulfonic acid ammonium salt; (1R)-(-)-10-樟脑磺酸 铵盐

Database IDs

• CAS Number: 82509-30-6
• EC Number: 238-962-0; 279-985-6
• MDL Number: MFCD00012546
• PubChem SID: 162241336; 24851316; 24852790
• PubChem CID: 16211423

CALCULATED PROPERTIES

• Acid pKa: -0.8099843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3937413
• LogD (pH = 7.4): -1.393791
• Log P: 0.9826071
• Molar Refractivity: 54.6607 cm^3
• Polarizability: 22.475769 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -18±2°, c = 5% in H2O; [α]22/D -18.4°, c = 5.3 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 98%
• Empirical Formula (Hill Notation): C10H19NO4S

DETAILS

Sigma Aldrich - 21369

Packaging
25 g in glass bottle
Application
Reactant involved in the synthesis of chiral anionic liquids for use as solvents and chiral shift reagents1

Sigma Aldrich - 188360

Packaging
50 g in poly bottle
Application
Reactant involved in the synthesis of chiral anionic liquids for use as solvents and chiral shift reagents1