(3R)-3-(2H3)methylheptanenitrile

• ChemBase ID: 173762
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: C([C@@H](CCCC)C)C#N
• Canonical SMILES: CCCC[C@H](CC#N)C
• InChI: InChI=1S/C8H15N/c1-3-4-5-8(2)6-7-9/h8H,3-6H2,1-2H3/t8-/m1/s1
• InChIKey: FNVNYWLQBGDZSC-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(^2H₃)methylheptanenitrile
• IUPAC Traditional name: (3R)-3-(^2H₃)methylheptanenitrile
• Synonyms: (3S)-Methyl-heptanenitrile-d3; 1-Cyano-3-methyl-hetane-d3; (3S)-Methylheptanonitrile-d3

Database IDs

• PubChem SID: 164229672
• PubChem CID: 71750371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6004329
• LogD (pH = 7.4): 2.6004329
• Log P: 2.6004329
• Molar Refractivity: 39.2025 cm^3
• Polarizability: 15.316708 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M311952

Intermediate in the preparation of labelled Prostaglandin derivatives.

REFERENCES

• Levene, P., et al.: J. Biol. Chem., 115 253 (1936)