(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-22,22,23,23,24,24,25,25,25-d9-1-aminium, 4-oxide, inner salt structure

3D Mol Similar

(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-22,22,23,23,24,24,25,25,25-d9-1-aminium, 4-oxide, inner salt

Iupac Name：(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid

CAS No.：153-94-6

Molecular Weight：204.22518

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1. Names and Identifiers

1.1 Name: (7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-22,22,23,23,24,24,25,25,25-d9-1-aminium, 4-oxide, inner salt
1.2 Synonyms: (2R)-3-[(13,13,14,14,15,15,16,16,16-2H9)Hexadecanoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate 1-Palmitoyl-d9-2-hydroxy-sn-glycero-3-PC 1-Palmitoyl-d9-2-hydroxy-sn-glycero-3-PC MaxSpec Standard Ethanaminium, 2-[[hydroxy[(2R)-2-hydroxy-3-[(1-oxohexadecyl-13,13,14,14,15,15,16,16,16-d9)oxy]propoxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt

1.3 CAS No.: 153-94-6

1.4 CID: 9060

1.5 Molecular Formula: C₁₂H₁₇NO (isomer)

1.6 Inchi: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1

1.7 InChkey: QIVBCDIJIAJPQS-SECBINFHSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N

2. Properties

3.1 Density: 0.9±0.1 g/cm3

3.1 Melting point: 282-285℃

3.1 Boiling point: 543.0±50.0 °C at 760 mmHg

3.1 Refractive index: 31 ° (C=1, H2O)

3.1 Flash Point: 231.3±28.7 °C

3.1 Vapour pressure: 4.27E-07mmHg at 25°C

3.1 Precise Quality: 204.09000

3.1 PSA: 79.11000

3.1 logP: 1.82260

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT

4.1 RIDADR: YN6129000

4.1 WGK Germany: 3

4.1 RTECS: YN6129000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：204.22518g/mol
Molecular Formula：C_₁₂H_₁₇NO
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：204.089877630
Monoisotopic Mass：204.089877630
Complexity：245
Rotatable Bond Count：3
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：79.1
Heavy Atom Count：15
Defined Atom Stereocenter Count：1
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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