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

• ChemBase ID: 132119
• Molecular Formular: C12H26NO9P
• Molecular Mass: 359.309901
• Monoisotopic Mass: 359.13451805
• SMILES: 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
• InChI: InChI=1S/C6H13N.C6H13O9P/c7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h6H,1-5,7H2;1-11H,(H2,12,13,14)/t;1-,2-,3+,4-,5-,6-/m.1/s1
• InChIKey: CIDVDWGHBSYGCB-QNNMCHRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanamine; {[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
• IUPAC Traditional name: cyclohexylamine inositol 1-phosphate
• Synonyms: D-myo-Inositol 1-monophosphate bis(cyclohexylammonium) salt; D-myo-Inositol 1-monophosphate bis(cyclohexylammonium) salt; D-myo-Inositol 1-monophosphate Cyclohexylammonium Salt; D-肌醇-1-单磷酸酯 双环己铵盐

Database IDs

• MDL Number: MFCD00161485
• Beilstein Number: 3923085
• PubChem SID: 162226396
• PubChem CID: 71308517

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: lyophilized powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; ≥93%
• Impurities: inositol 2-monophosphate, trace
• Biological Source: from soybean L-α-phosphatidylinositol
• Empirical Formula (Hill Notation): C6H13O9P · 2C6H13N