(3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

• ChemBase ID: 302386
• Molecular Formular: C6H10O7
• Molecular Mass: 194.1394
• Monoisotopic Mass: 194.04265266
• SMILES: [C@H]1([C@@H](C(O[C@H](C1O)O)C(=O)O)O)O
• Canonical SMILES: O[C@@H]1OC(C(=O)O)[C@H]([C@H](C1O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3?,4?,6-/m1/s1
• InChIKey: AEMOLEFTQBMNLQ-FUGZTNNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (3S,4R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• Synonyms: D-Glucuronic acid; D-葡萄糖醛酸

Database IDs

• CAS Number: 6556-12-3
• EC Number: 229-486-4
• MDL Number: MFCD00077778
• Beilstein Number: 1727083
• Merck Index: 144465

CALCULATED PROPERTIES

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 35.7908 cm^3
• Polarizability: 15.209947 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 158°C dec.
• Optical Rotation: +35 (c=6 in water)

Safety Information

• RTECS: LZ8836600
• TSCA Listed: 是

Product Information

• Purity: 98+%