L-(-)-3-phenylmilchsure
3-Phenyllactic acid, (S)-
Grundinformationen
- CAS
20312-36-1- Standard-SMILES
O=C(O)[C@@H](O)Cc1ccccc1- InChIKey
VOXXWSYKYCBWHO-QMMMGPOBSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
(S)-3-phenyllactic acid is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.
Namen und Bezeichner
- Bevorzugter Name
- 3-Phenyllactic acid, (S)-
- IUPAC
- (2S)-2-hydroxy-3-phenylpropanoic acid
- Lokaler Name
- L-(-)-3-phenylmilchsure
- Englischer Name
- L-(-)-3-Phenyllactic acid
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
20312-36-1L-(-)-3-Phenyllactic acid(2S)-2-hydroxy-3-phenylpropanoic acid(S)-3-phenyllactic acidL-beta-Phenyllactic acidL-Phenyllactic acidALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACIDKW7SNV9X8B(-)-3-Phenyllactic acid3-Phenyllactic acid, (S)-Lactic acid, 3-phenyl-, (S)-EINECS 243-726-5
Weitere Namen anzeigen
L-3-PHENYLLACTIC ACID-(?)-3-PhenyLPHENYL L-LACTIC ACIDL-(-)-3-PhenyllacticL-B-PHENYLLACTIC ACID(S)-3-phenyllacticaciL-β-Phenyllactic acidL(-) PHENYLLACTIC ACIDb-Phenyl-L-lactic acid
CHEBI:43065DTXSID801342710Benzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-RefChem:504951DTXCID101771689BENZENEPROPANOIC ACID, ALPHA-HYDROXY-, (ALPHAS)-243-726-5(S)-2-Hydroxy-3-phenylpropanoic acid
Datenbank-Bezeichner
- CAS
20312-36-1、7326-19-4- PubChem CID
- 444718
- DTXSID
DTXSID801342710- ChEBI
CHEBI:43065- UNII
- KW7SNV9X8B
- EC Number
- 243-726-5
- Nikkaji
- J9.307F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 150
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.184
Melting Point122-124 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 123 · 123-125 °C
- Siedepunkt
- 254.38 °C · 254.38°C (rough estimate)
- Dichte
- 1.1708 · 1.1708 (rough estimate)
- Brechungsindex
- -21 ° · -21 ° (C=2, H2O)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Acetone (Sparingly), Chloroform (Slightly, Heated), DMSO, Methanol (Slightly)
- Aggregatzustand
- Powder, Crystals or Flakes
- pka
- 3.72 · 3.72±0.10(Predicted)
- Farbe
- White to grey to beige-brown
- Wasserlöslichkeit
- soluble
- BRN
- 2209792 · 2209792
- InChI
- 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
- InChIKey
- VOXXWSYKYCBWHO-QMMMGPOBSA-N
- SMILES
- O[C@@H](Cc1ccccc1)C(O)=O
- CAS Datenbank
- 20312 · 20312-36-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory InformationBenzenepropanoic acid, .alpha.-hydroxy-, (.alpha.S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2A (50%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29181980
- risk_code
- 23/24/25-36/37/38
- hazard_code
- T
- safety_code
- 22-24/25-45-36/37/39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Anwendungen
VerwendenL-(-)-3-Phenyllactic Acid is used in the synthetic preparation of peptidomimetics as neuropeptide S receptor agonists as well as many other useful compounds.
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