(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol hydrochloride

• ChemBase ID: 159987
• Molecular Formular: C9H18ClNO5
• Molecular Mass: 255.69592
• Monoisotopic Mass: 255.08735036
• SMILES: [C@H]12C([C@H](O[C@@H]1OC(O2)(C)C)C(O)CN)O.Cl
• Canonical SMILES: NCC([C@H]1O[C@H]2[C@H](C1O)OC(O2)(C)C)O.Cl
• InChI: InChI=1S/C9H17NO5.ClH/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9;/h4-8,11-12H,3,10H2,1-2H3;1H/t4?,5?,6-,7+,8-;/m1./s1
• InChIKey: QEQNNZBTSSPTPF-USZWJLIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol hydrochloride
• IUPAC Traditional name: (3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol hydrochloride
• Synonyms: 6-Amino-6-deoxy-1,2-O-isopropylidene-α-D-glucofuranose Hydrochloride

Database IDs

• CAS Number: 24384-88-1
• PubChem SID: 162254122
• PubChem CID: 46780241

CALCULATED PROPERTIES

• Acid pKa: 12.894885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.286961
• LogD (pH = 7.4): -3.126862
• Log P: -1.3369964
• Molar Refractivity: 49.7879 cm^3
• Polarizability: 20.830322 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 186-188°C dec.