CAS 102185-28-4|4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate|4-aminophenyl 2-(trimethylaminio)ethyl phosphate|4-Aminophenylphosphorylcholine|4-Aminophenyl 2-(trimethylammonio)ethyl phosphate|...

General Information

Structure

Molecular Formula

C₁₁H₁₉N₂O₄P

Molecular Mass

274.253321

Exact Mass

274.10824373

Charge

InChI

InChI=1S/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3

InChIKey

SBUYBNIDQXQZSZ-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)OP(=O)(OCC[N+](C)(C)C)[O-]

Isomeric Smiles

O(c1ccc(cc1)N)P(=O)(OCC[N+](C)(C)C)[O-]

Calculated Properties

JChem

LogD (pH = 7.4)

-1.56

LogD (pH = 5.5)

-1.57

Log P

-3.36

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

0.67

Polar Surface Area

84.61

Polarizability

27.23

Molar Refractivity

80.91

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate

IUPAC Traditional name

4-aminophenyl 2-(trimethylaminio)ethyl phosphate APPC

Synonyms

4-Aminophenylphosphorylcholine4-Aminophenyl 2-(trimethylammonio)ethyl phosphate2-[[(4-Aminophenoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminiump-aminophenylphosphocholinePAPPC4-Aminophenylphosphorylcholine4-aminophenylphosphocholinep-Aminophenylphosphorylcholine4-aminophenyl 2-(trimethylammonio)ethyl phosphateAPPC

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

PubMed Citation Links

6198388173315327690204