2-(phosphonooxy)prop-2-enoic acid; tris(cyclohexanamine)

• ChemBase ID: 102285
• Molecular Formular: C21H44N3O6P
• Molecular Mass: 465.564321
• Monoisotopic Mass: 465.29677277
• SMILES: NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.OC(=O)C(=C)OP(=O)(O)O
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1
• InChI: InChI=1S/3C6H13N.C3H5O6P/c3*7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h3*6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
• InChIKey: MJKYGUXBFYGLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonooxy)prop-2-enoic acid; tris(cyclohexanamine)
• IUPAC Traditional name: tris(cyclohexylamine); phosphoenolpyruvic acid
• Synonyms: Phospho(enol)pyruvic acid tri(cyclohexylammonium) salt; 2-(Phosphonooxy)-2-propenoic acid tri(cyclohexylammonium) salt; PEP-3CHA; Phosphoenolpyruvic acid tris(cyclohexylamine) salt; PHOSPHOENOLPYRUVIC ACID TRICYCLOHEXYLAMMONIUM SALT; 2-(膦酰氧基)-2-丙烯酸 三环己铵盐; 磷烯醇丙酮酸 三环己胺盐; 磷烯醇丙酮酸 三环己铵盐

Database IDs

• CAS Number: 35556-70-8
• EC Number: 252-618-7
• MDL Number: MFCD00004258
• Beilstein Number: 3752336
• PubChem SID: 162088064; 24898831
• PubChem CID: 11754241

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 30.1317 cm^3
• Polarizability: 11.945705 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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: ≥98% (enzymatic)

DETAILS

MP Biomedicals - 02100971

Tricyclohexylammonium Salt
Crystalline
Metabolic intermediate in many kinase reactions.