[(3aR,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase ID: 171917
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: [C@@H]12OC(O[C@@H]1C(O[C@H]2N)CO)(C)C
• Canonical SMILES: OCC1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N
• InChI: InChI=1S/C8H15NO4/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8/h4-7,10H,3,9H2,1-2H3/t4?,5-,6-,7-/m1/s1
• InChIKey: YBKLOBJKCMDMHA-UVSCYPECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aR,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(3aR,6R,6aR)-6-amino-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• Synonyms: 2,3-O-Isopropylidene-β-D-ribofuranosylamine, p-Toluenesulfonate Salt

Database IDs

• CAS Number: 29836-10-0
• PubChem SID: 164227827
• PubChem CID: 45039610

CALCULATED PROPERTIES

• Acid pKa: 14.584424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.000907
• LogD (pH = 7.4): -1.3093069
• Log P: -0.70666146
• Molar Refractivity: 43.8254 cm^3
• Polarizability: 18.325281 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 129-131°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere