(2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid

• ChemBase ID: 110492
• Molecular Formular: C9H18NO8P
• Molecular Mass: 299.214881
• Monoisotopic Mass: 299.07700317
• SMILES: CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C
• Canonical SMILES: NCCOP(=O)(OCC(OC(=O)C)COC(=O)C)O
• InChI: InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14)
• InChIKey: CFWRDBDJAOHXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2,3-bis(acetyloxy)propoxy)phosphinic acid
• Synonyms: L-α-CEPHALIN

Database IDs

• CAS Number: 90989-93-8
• PubChem SID: 162096017
• PubChem CID: 21668201

CALCULATED PROPERTIES

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.508982
• LogD (pH = 7.4): -2.5099123
• Log P: -2.5089417
• Molar Refractivity: 62.1241 cm^3
• Polarizability: 25.857662 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215249

MP Biomedicals Rare Chemical collection