N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo(1-14C)hexan-2-yl]acetamide

• ChemBase ID: 132229
• Molecular Formular: C8H15NO6
• Molecular Mass: 223.20034199
• Monoisotopic Mass: 223.09317919
• SMILES: CC(=O)N[C@@H]([14CH]=O)[C@H]([C@@H]([C@@H](CO)O)O)O
• Canonical SMILES: O=[14CH][C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1/i2+2
• InChIKey: MBLBDJOUHNCFQT-UPDYUBBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo(1-^1^4C)hexan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo(1-^1^4C)hexan-2-yl]acetamide
• Synonyms: N-Acetyl-D-glucosamine-1-14C

Database IDs

• CAS Number: 7220-89-5
• MDL Number: MFCD01075890
• PubChem SID: 24858533; 162226506
• PubChem CID: 54063612

CALCULATED PROPERTIES

• Acid pKa: 11.564821
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.8563962
• LogD (pH = 7.4): -3.8564246
• Log P: -3.8563957
• Molar Refractivity: 48.4469 cm^3
• Polarizability: 19.496147 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution (9:1)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); R
• UN Number: 1170
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-60 mCi per mmol

DETAILS

Sigma Aldrich - 311537

包装
Combi-vial