cyclohexanamine; phosphoric acid

• ChemBase ID: 155421
• Molecular Formular: C6H16NO4P
• Molecular Mass: 197.169301
• Monoisotopic Mass: 197.08169463
• SMILES: C1CCC(CC1)N.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.NC1CCCCC1
• InChI: InChI=1S/C6H13N.H3O4P/c7-6-4-2-1-3-5-6;1-5(2,3)4/h6H,1-5,7H2;(H3,1,2,3,4)
• InChIKey: GLDSGGKXZDXGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanamine; phosphoric acid
• IUPAC Traditional name: cyclohexylamine; phosphoric acid
• Synonyms: Cyclohexylammonium phosphate dibasic; 环己基磷酸铵 二元

Database IDs

• CAS Number: 37832-40-9
• MDL Number: MFCD00058054
• PubChem SID: 162249559
• PubChem CID: 215650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8541405
• LogD (pH = 7.4): -1.5693852
• Log P: 1.1738117
• Molar Refractivity: 30.933 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• 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

Product Information

• Linear Formula: (C6H11NH2)2 · H3PO4