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

• ChemBase ID: 149656
• Molecular Formular: C14H31NO5
• Molecular Mass: 293.39964
• Monoisotopic Mass: 293.2202231
• SMILES: CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
• InChIKey: ZRRNJJURLBXWLL-REWJHTLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
• Synonyms: 1-Deoxy-1-(octylamino)-D-glucitol; 1-(Octylamino)-1-deoxy-D-glucitol; N-Octylglucamine; 1-Deoxy-1-(octylamino)-D-glucitol; (2R,3R,4R,5S)-6-(OctylaMino)hexane-1,2,3,4,5-pentaol; 葡辛胺

Database IDs

• CAS Number: 23323-37-7
• EC Number: 245-582-9
• MDL Number: MFCD00134352
• PubChem SID: 24863092; 162243819
• PubChem CID: 90064

CALCULATED PROPERTIES

• Acid pKa: 12.649907
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.4550745
• LogD (pH = 7.4): -2.2676234
• Log P: -0.30214658
• Molar Refractivity: 77.1133 cm^3
• Polarizability: 31.178673 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-124 °C(lit.)
• Optical Rotation: [α]20/D -15°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H31NO5

DETAILS

Sigma Aldrich - 371114

Packaging
1 g in glass bottle

Toronto Research Chemicals - D245500

1-Deoxy-1-(octylamino)-D-glucitol is used in the preparation of Dexketoprofen Trometamol.