(2R,4S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-aminium chloride

• ChemBase ID: 302051
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 215.63206
• Monoisotopic Mass: 215.05605023
• SMILES: C(C1C([C@H](C([C@@H](O1)O)[NH3+])O)O)O.[Cl-]
• Canonical SMILES: OCC1O[C@@H](O)C([C@@H](C1O)O)[NH3+].[Cl-]
• InChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2?,3?,4?,5-,6+;/m0./s1
• InChIKey: QKPLRMLTKYXDST-CCESWTHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-aminium chloride
• IUPAC Traditional name: (2R,4S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-aminium chloride
• Synonyms: D-Galactosamine hydrochloride; D-半乳糖胺盐酸盐

Database IDs

• CAS Number: 1772-03-8
• EC Number: 217-198-1
• MDL Number: MFCD00135830
• Beilstein Number: 3697825
• Merck Index: 144334

CALCULATED PROPERTIES

• Acid pKa: 11.726975
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• Log P: -3.039421
• Molar Refractivity: 48.8737 cm^3
• Polarizability: 15.922577 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 183°C dec.
• Optical Rotation: +97 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: LW5500000
• TSCA Listed: 是

Product Information

• Purity: 98%