CAS 81425-71-0|[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethoxy})phosphinic acid|L-α-Phosphatidylethanolamine, dipalmitoyl, N-dansyl|(2R)-2,3-bis(hexadec...

General Information

Structure

Molecular Formula

C₄₉H₈₅N₂O₁₀PS

Molecular Mass

925.245361

Exact Mass

924.56625456

Charge

InChI

InChI=1S/C49H85N2O10PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-37-48(52)58-41-43(61-49(53)38-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-60-62(54,55)59-40-39-50-63(56,57)47-36-32-33-44-45(47)34-31-35-46(44)51(3)4/h31-36,43,50H,5-30,37-42H2,1-4H3,(H,54,55)/t43-/m1/s1

InChIKey

QEYOOCBITXGEAT-VZUYHUTRSA-N

Canonic Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)O

Isomeric Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)OC(=O)CCCCCCCCCCCCCCC

Calculated Properties

JChem

Acid pKa

1.9025983

H Acceptors

H Donor

LogD (pH = 5.5)

12.151557

LogD (pH = 7.4)

11.623936

Log P

12.908356

Molar Refractivity

255.0765

Polarizability

102.702934

Polar Surface Area

157.77

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethoxy})phosphinic acid

Synonyms

L-α-Phosphatidylethanolamine, dipalmitoyl, N-dansyl1,2-Dipalmitoyl-sn-glycero-3-phospho-(N-dansyl)ethanolamine

IUPAC Traditional name

(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethoxy)phosphinic acid

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties

Product Information

Purity

~98%

Cation Traces

Ca: ≤0.5 mol/mol

Concentration

2 mg/mL in chloroform/methanol (4:1)

Physical Property

Flash Point

51.8 °F

11 °C

Safety Information

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• PubChem SID

• MDL Number

• CAS Number

• PubChem CID

Properties

• Product Information

• Physical Property

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Academic Data

Commercial Catalog

IUPAC name

[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethoxy})phosphinic acid

Synonyms

L-α-Phosphatidylethanolamine, dipalmitoyl, N-dansyl1,2-Dipalmitoyl-sn-glycero-3-phospho-(N-dansyl)ethanolamine

IUPAC Traditional name

(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethoxy)phosphinic acid

PubChem SID

24898437162228680

MDL Number

MFCD00056600

CAS Number

81425-71-0

No Data Available

Click here to submit data

Product Information

Purity

~98%

Cation Traces

Ca: ≤0.5 mol/mol

Concentration

2 mg/mL in chloroform/methanol (4:1)

Physical Property

Flash Point

51.8 °F

11 °C

Safety Information

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

UN Number

1992

Packing Group

GHS Precautionary statements

P210-P260-P281-P307+P311

German water hazard class

European Hazard Symbols

Flammable (F)

Toxic (T)

Storage Temperature

-20°C

GHS Signal Word

Danger

GHS Hazard statements

H225-H302-H315-H351-H370-H373

RID/ADR

UN 1992 3/PG 2

Risk Statements

11-20/21/22-38-39/23/24/25-40-48/20/22

Safety Statements

16-36/37

Hazard Class

Molecule

ID:134404