(3S)-oxolan-3-amine

• ChemBase ID: 796051
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: O1C[C@H](CC1)N
• Canonical SMILES: N[C@@H]1COCC1
• InChI: InChI=1S/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2/t4-/m0/s1
• InChIKey: MIPHRQMEIYLZFZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxolan-3-amine
• IUPAC Traditional name: (3S)-oxolan-3-amine
• Synonyms: (S)-tetrahydrofuran-3-amine

Database IDs

• CAS Number: 104530-79-2; 204512-95-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7259088
• LogD (pH = 7.4): -2.9165251
• Log P: -0.7242325
• Molar Refractivity: 23.5289 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%