bis(cyclohexanamine); {[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

• ChemBase ID: 155432
• Molecular Formular: C18H39N2O9P
• Molecular Mass: 458.484021
• Monoisotopic Mass: 458.23931747
• SMILES: C1CCC(CC1)N.C1CCC(CC1)N.[C@H]1([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)O)O)O
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O.NC1CCCCC1.NC1CCCCC1
• InChI: InChI=1S/2C6H13N.C6H13O9P/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h2*6H,1-5,7H2;1-11H,(H2,12,13,14)/t;;1-,2-,3+,4+,5-,6+
• InChIKey: IMIHZMWNWGIJKQ-YAUWMCRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); {[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
• IUPAC Traditional name: bis(cyclohexylamine) inositol 2-phosphate
• Synonyms: myo-Inositol 2-monophosphate bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 103529-92-6
• MDL Number: MFCD00055895
• Beilstein Number: 3923086
• PubChem SID: 162249570
• PubChem CID: 71312132

CALCULATED PROPERTIES

• Acid pKa: 1.1625723
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -6.356896
• LogD (pH = 7.4): -7.4856567
• Log P: -3.9055758
• Molar Refractivity: 46.6479 cm^3
• Polarizability: 19.732754 Å^3
• Polar Surface Area: 167.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

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

Product Information

• Purity: ~95%
• Empirical Formula (Hill Notation): C6H13O9P · 2C6H13N