bis(cyclohexanamine); {[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phosphonic acid

• ChemBase ID: 131728
• Molecular Formular: C18H39N2O8P
• Molecular Mass: 442.484621
• Monoisotopic Mass: 442.24440285
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1
• InChI: InChI=1S/2C6H13N.C6H13O8P/c2*7-6-4-2-1-3-5-6;1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2*6H,1-5,7H2;2-9H,1H3,(H2,10,11,12)/t;;2-,3+,4+,5-,6-/m..0/s1
• InChIKey: FQMPFZHILABVMA-ZXNJZJEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); {[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: bis(cyclohexylamine) α-L-fucose 1-phosphate
• Synonyms: α-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 24333-03-7
• MDL Number: MFCD00057508
• PubChem SID: 162226005
• PubChem CID: 71308469

CALCULATED PROPERTIES

• Acid pKa: 1.155714
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.4564795
• LogD (pH = 7.4): -5.567194
• Log P: -2.0091953
• Molar Refractivity: 45.2526 cm^3
• Polarizability: 19.052965 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~99%