[(1R,3S,4S,7R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonic acid amine

• ChemBase ID: 147805
• Molecular Formular: C10H18BrNO4S
• Molecular Mass: 328.22322
• Monoisotopic Mass: 327.01399106
• SMILES: C[C@@]12CC[C@@H]([C@@]1(C)CS(=O)(=O)O)[C@@H](C2=O)Br.N
• Canonical SMILES: Br[C@@H]1C(=O)[C@]2([C@]([C@@H]1CC2)(C)CS(=O)(=O)O)C.N
• InChI: InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10-;/m1./s1
• InChIKey: GFBVBBRNPGPROZ-ZEMXJPTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,4S,7R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonic acid amine
• IUPAC Traditional name: [(1R,3S,4S,7R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonic acid amine
• Synonyms: [(1R)-(endo,anti)]-(+)-3-Bromocamphor-8-sulfonic acid ammonium salt; [(1R)-(内型，反式)]-(+)-3-溴樟脑-8-磺酸 铵盐

Database IDs

• CAS Number: 14575-84-9
• EC Number: 238-616-9
• MDL Number: MFCD00167438
• PubChem SID: 24891887; 162241988
• PubChem CID: 71306887

CALCULATED PROPERTIES

• Acid pKa: -1.1749245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.646795
• LogD (pH = 7.4): -0.64681643
• Log P: 1.7295821
• Molar Refractivity: 62.1104 cm^3
• Polarizability: 25.38173 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +84.5°, c = 4 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H15BrO4S · NH3

DETAILS

Sigma Aldrich - B60002

Packaging
5, 25 g in glass bottle