(2S)-but-3-yn-2-amine

• ChemBase ID: 163503
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: [C@H](C#C)(N)C
• Canonical SMILES: C[C@@H](C#C)N
• InChI: InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3/t4-/m0/s1
• InChIKey: ZZRMYOZQUCUWFT-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-but-3-yn-2-amine
• IUPAC Traditional name: (2S)-but-3-yn-2-amine
• Synonyms: (S)(-)-1-Methyl-2-propynylamine; (S)-3-Butyn-2-amine

Database IDs

• CAS Number: 54164-69-1
• PubChem SID: 162257638
• PubChem CID: 55281006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.9294565
• LogD (pH = 7.4): -1.7637329
• Log P: 0.019199206
• Molar Refractivity: 21.9178 cm^3
• Polarizability: 8.539584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B754500

(S)-3-Butyn-2-amine is used in the preparation of oxotremorine analog as non-selective muscarinic acetylcholine receptor agonist.

REFERENCES

• Dahlbom, R. et al.: Experientia, 30, 1165 (1974)