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

• ChemBase ID: 146188
• Molecular Formular: C21H46N3O7P
• Molecular Mass: 483.579601
• Monoisotopic Mass: 483.30733746
• SMILES: C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.O
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.O
• InChI: InChI=1S/3C6H13N.C3H5O6P.H2O/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);1H2
• InChIKey: CWNPPSJOSPTFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonooxy)prop-2-enoic acid tris(cyclohexanamine) hydrate
• IUPAC Traditional name: tris(cyclohexylamine) phosphoenolpyruvic acid hydrate
• Synonyms: PEP; Tri(cyclohexylamine) salt; Phosphoenolpyruvic acid tri(cyclohexylamine) salt monohydrate; 三(环己胺)盐; 磷烯醇丙酮酸 三环己胺盐 一水合物

Database IDs

• CAS Number: 123334-13-4
• MDL Number: MFCD00149290
• PubChem SID: 162240387
• PubChem CID: 71311207

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H44N3O6P · H2O

DETAILS

Sigma Aldrich - 858587

Application
Substrate for many kinase reactions.