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

• ChemBase ID: 105602
• Molecular Formular: C7H17NO5
• Molecular Mass: 195.21358
• Monoisotopic Mass: 195.11067265
• SMILES: CNCC(O)C(O)C(O)C(O)CO
• Canonical SMILES: CNCC(C(C(C(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
• InChIKey: MBBZMMPHUWSWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)hexane-1,2,3,4,5-pentol
• IUPAC Systematic name: 6-(Methylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: meglumine
• Synonyms: 6-(methylamino)hexane-1,2,3,4,5-pentaol; D-1-Deoxy-1-(methylamino)glucitol; Meglumine; N-Methyl-D-glucamine; N-METHYL-D-GLUCAMINE; 1-Deoxy-1-methylaminoglucitol; 1-Deoxy-1-methylaminosorbitol; Meglumine; N-甲基-D-葡萄糖胺

Database IDs

• CAS Number: 6284-40-8
• EC Number: 228-506-9
• MDL Number: MFCD00004707
• Beilstein Number: 385906
• Merck Index: 146078
• PubChem SID: 162092559
• PubChem CID: 4049
• CHEMBL: 333195
• Chemspider ID: 3909
• Unique Ingredient Identifier: 6HG8UB2MUY
• Wikipedia Title: Meglumine

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

• Apperance: White crystals
• Melting Point: 128-131°C
• Partition Coefficient: -2.509
• Optical Rotation: -16.5 (c=2 in water)
• pKa: 13.471
• pKb: 0.526

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive & Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02191506

Crystalline