6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid amine

• ChemBase ID: 104217
• Molecular Formular: C8H17NO8
• Molecular Mass: 255.22248
• Monoisotopic Mass: 255.09541651
• SMILES: N.OCC(O)C1OC(O)(CC(O)C1O)C(=O)O
• Canonical SMILES: OCC(C1OC(O)(CC(C1O)O)C(=O)O)O.N
• InChI: InChI=1S/C8H14O8.H3N/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14;/h3-6,9-12,15H,1-2H2,(H,13,14);1H3
• InChIKey: UDJBBKGYARWWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid amine
• IUPAC Traditional name: 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid amine
• Synonyms: KDO; 2-Keto-3-deoxyoctonate ammonium salt; 3-Deoxyoctulosonic acid; 2-KETO-3-DEOXYOCTONATE; 3-脱氧辛酮糖酸; 2-酮基-3-脱氧辛烷 铵盐

Database IDs

• CAS Number: 103404-70-2
• MDL Number: MFCD00057549
• PubChem SID: 24896223; 162091658
• PubChem CID: 13990109

CALCULATED PROPERTIES

• Acid pKa: 2.8901343
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.207151
• LogD (pH = 7.4): -6.131921
• Log P: -2.6455674
• Molar Refractivity: 46.7176 cm^3
• Polarizability: 19.50619 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >99%; ≥97%

DETAILS

MP Biomedicals - 02155150

(3-Deoxyoctulosonic acid) Ammonium Salt Purity: >99% Crystalline

Sigma Aldrich - K2755

Biochem/physiol Actions
KDO 是一种唾液酸，是细菌脂多糖的成分以及抗生素研发的可用靶标。
包装
1, 5 mg in glass bottle
10, 50 mg in poly bottle