4-(3-phosphonoprop-2-en-1-yl)piperazine-2-carboxylic acid

• ChemBase ID: 128402
• Molecular Formular: C8H15N2O5P
• Molecular Mass: 250.188861
• Monoisotopic Mass: 250.07185822
• SMILES: C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O
• Canonical SMILES: OC(=O)C1NCCN(C1)C/C=C/P(=O)(O)O
• InChI: InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)
• InChIKey: VZXMZMJSGLFKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phosphonoprop-2-en-1-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3-phosphonoprop-2-en-1-yl)piperazine-2-carboxylic acid
• Synonyms: CPPene; Midafotee; SDZ EAA 494; Midafotel

Database IDs

• CAS Number: 137424-80-7
• PubChem SID: 162222709
• PubChem CID: 6437356
• Unique Ingredient Identifier: 7LYU6ZF84G
• Wikipedia Title: Midafotel

CALCULATED PROPERTIES

• Acid pKa: 1.070728
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.7038646
• LogD (pH = 7.4): -6.6927586
• Log P: -4.5115333
• Molar Refractivity: 57.0953 cm^3
• Polarizability: 22.445778 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Excretion: Renal