2-(hydrogen phosphonatooxy)prop-2-enoic acid; cyclohexanaminium

• ChemBase ID: 295241
• Molecular Formular: C9H18NO6P
• Molecular Mass: 267.216081
• Monoisotopic Mass: 267.08717393
• SMILES: C=C(C(=O)O)OP(=O)(O)[O-].C1CCC(CC1)[NH3+]
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)[O-].[NH3+]C1CCCCC1
• InChI: InChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
• InChIKey: VHFCNZDHPABZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydrogen phosphonatooxy)prop-2-enoic acid; cyclohexanaminium
• IUPAC Traditional name: 2-(hydrogen phosphonatooxy)prop-2-enoic acid; cyclohexylammonium ion
• Synonyms: PEP-CHA; Phosphoenolpyruvic acid mono(cyclohexylammonium) salt; 磷酸烯醇丙酮酸单环己胺盐

Database IDs

• CAS Number: 10526-80-4
• EC Number: 234-084-7
• MDL Number: MFCD00036375
• PubChem SID: 180680772
• PubChem CID: 24802475

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 29.01 cm^3
• Polarizability: 11.825219 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%