(3R)-3-aminopentanenitrile; methanesulfonic acid

• ChemBase ID: 160373
• Molecular Formular: C6H14N2O3S
• Molecular Mass: 194.25196
• Monoisotopic Mass: 194.07251332
• SMILES: C([C@@H](CC)N)C#N.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.CC[C@H](CC#N)N
• InChI: InChI=1S/C5H10N2.CH4O3S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;1H3,(H,2,3,4)/t5-;/m1./s1
• InChIKey: YFUWGHZSEBRWEO-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-aminopentanenitrile; methanesulfonic acid
• IUPAC Traditional name: (3R)-3-aminopentanenitrile; methanesulfonic acid
• Synonyms: (3R)-3-Amino-pentanenitrile Methanesulfonate; ((R)-2-Cyano-1-ethylethyl)ammonium Methanesulfonate; (R)-3-Aminopentanenitrile Methanesulfonic Acid Salt

Database IDs

• CAS Number: 474645-97-1
• PubChem SID: 162254508
• PubChem CID: 57350099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4027212
• LogD (pH = 7.4): -0.7188815
• Log P: 0.086583465
• Molar Refractivity: 28.6249 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A618890

Intermediate in the preparation of quinolines.

REFERENCES

• Williams, P., et al.: J. Nat. Prod., 65, 29 (2002)