(3R,4S)-4-(methylamino)oxolan-3-ol

• ChemBase ID: 308774
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: [C@H]1([C@@H](O)COC1)NC
• Canonical SMILES: CN[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C5H11NO2/c1-6-4-2-8-3-5(4)7/h4-7H,2-3H2,1H3/t4-,5-/m0/s1
• InChIKey: JQYPNVKUMXATFT-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(methylamino)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(methylamino)oxolan-3-ol
• Synonyms: trans-4-(methylamino)tetrahydro-3-furanol

Database IDs

• CAS Number: 5163-02-0
• MDL Number: MFCD11505331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0672846
• LogD (pH = 7.4): -2.6817915
• Log P: -0.98194677
• Molar Refractivity: 29.4006 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 41.49 Å^2