(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

• ChemBase ID: 90065
• Molecular Formular: C7H17NO5
• Molecular Mass: 195.21358
• Monoisotopic Mass: 195.11067265
• SMILES: OC[C@H]([C@H]([C@H](O)[C@H](CNC)O)O)O
• Canonical SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
• InChIKey: MBBZMMPHUWSWHV-BDVNFPICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: N-methyl-D(-)-glucamine
• Synonyms: N-methylglucamine; Meglumine; 1-Deoxy-1-(methylamino)-D-glucitol; (2R,3R,4R,5S)-6-Methylaminohexane-1,2,3,4,5-pentaol; 1-Deoxy-1-methylaminosorbitol; N-Methyl-D-glucamine; N-Methyl-D-glucamine; Meglumine; N-甲基-D-葡胺; N-甲基-D-葡胺; 葡甲胺; 葡甲胺

Database IDs

• CAS Number: 6284-40-8
• EC Number: 228-506-9
• MDL Number: MFCD00004707
• Beilstein Number: 385906
• PubChem SID: 24896593; 162076920; 24885035; 24897320
• PubChem CID: 8567

CALCULATED PROPERTIES

• Acid pKa: 12.649772
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.4926486
• LogD (pH = 7.4): -5.11365
• Log P: -3.4043202
• Molar Refractivity: 44.8357 cm^3
• Polarizability: 18.39889 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 126-131 °C; 129-131.5 °C(lit.); 129-131.5°C
• Auto Ignition Point: ~662 °F
• Optical Rotation: [α]20/D -16.5±0.5°, c = 2% in H2O; [α]25/D -16.4°, c = 10 in H2O

Safety Information

• Storage Warning: Irritant/Hygroscopic/Air Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 95+%; 99%; 99.0-100.5% (titration)
• Grade: ReagentPlus®
• Suitability: meets USP testing specifications
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤20 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; phosphate (PO43-): ≤5 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C7H17NO5

DETAILS

Sigma Aldrich - M2004

包装
1 kg in poly drum
100, 500 g in poly bottle

Sigma Aldrich - 66930

Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC