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

• ChemBase ID: 138477
• Molecular Formular: C7H17NO5
• Molecular Mass: 195.21358
• Monoisotopic Mass: 195.11067265
• SMILES: CNC[C@@H]([C@H]([C@H]([C@@H](CO)O)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-WNJXEPBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3S,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• Synonyms: 1-Deoxy-1-(methylamino)-D-galactitol; 1-脱氧-1-(甲基氨基)-D-半乳糖醇

Database IDs

• CAS Number: 7115-46-0
• MDL Number: MFCD00134351
• PubChem SID: 162232732; 24863091
• PubChem CID: 12598090

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

• Melting Point: 133-136 °C(lit.)
• Optical Rotation: [α]20/D -16°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H17NO5