(2S,4R,5S)-4-amino-6-methyloxane-2,5-diol hydrochloride

• ChemBase ID: 165430
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: [C@@H]1([C@@H](C[C@H](OC1C)O)N)O.Cl
• Canonical SMILES: O[C@@H]1C[C@@H](N)[C@@H](C(O1)C)O.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-3-6(9)4(7)2-5(8)10-3;/h3-6,8-9H,2,7H2,1H3;1H/t3?,4-,5+,6-;/m1./s1
• InChIKey: JLNTUORJIVKDRG-DRMLOQGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S)-4-amino-6-methyloxane-2,5-diol hydrochloride
• IUPAC Traditional name: (2S,4R,5S)-4-amino-6-methyloxane-2,5-diol hydrochloride
• Synonyms: 3-Amino-2,3,6-trideoxy-L-lyxo-hexose, HCl; 3-Amino-2,3,6-trideoxy-β-L-lyxo-hexopyranose Hydrochloride; L-Daunosamine, Hydrochoride

Database IDs

• CAS Number: 105497-63-0
• PubChem SID: 162259563
• PubChem CID: 71315196

CALCULATED PROPERTIES

• Acid pKa: 12.385639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.063955
• LogD (pH = 7.4): -3.0158994
• Log P: -1.0918729
• Molar Refractivity: 34.5265 cm^3
• Polarizability: 14.570952 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Beige Solid
• Melting Point: 157-160°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere