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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate  /  Others  /  Pharmaceuticals and Biochemicals
(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
(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

(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
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

5. Computational chemical data
  • Molecular Weight:204.22518g/mol
  • Molecular Formula:C12H17NO
  • 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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