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

• ChemBase ID: 137809
• Molecular Formular: C6H15NO5
• Molecular Mass: 181.187
• Monoisotopic Mass: 181.09502259
• SMILES: C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)N
• Canonical SMILES: NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C6H15NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1
• InChIKey: SDOFMBGMRVAJNF-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol
• Synonyms: 1-Amino-1-deoxysorbitol; D-Glucamine; 1-Amino-1-deoxy-D-sorbitol; 1-Amino-1-deoxy-D-glucitol, 1-Amino-1-deoxysorbitol, Glycamine,; D-Glucamine; 1-氨基-1-脱氧山梨醇; D-葡糖胺; 1-氨基-1-脱氧-D-山梨醇

Database IDs

• CAS Number: 488-43-7
• EC Number: 207-677-3
• MDL Number: MFCD00077776
• Beilstein Number: 1721895
• PubChem SID: 162232070
• PubChem CID: 452501

CALCULATED PROPERTIES

• Acid pKa: 12.6503725
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.7175446
• LogD (pH = 7.4): -5.346044
• Log P: -3.8369007
• Molar Refractivity: 40.0611 cm^3
• Polarizability: 16.587154 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Crystalline Solid
• Melting Point: 127 °C (dec.)(lit.); 127°C
• Flash Point: 230 °C; 446 °F
• Auto Ignition Point: ~734 °F
• Optical Rotation: [α]20/D -7.0°, neat

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H15NO5