3-Methyl-2-(phenylformamido)butanoic acid

HCID 226682CAS 2901-80-6

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Grundinformationen

Standard-SMILES: CC(C)C(NC(=O)c1ccccc1)C(=O)O
InChIKey: MIYQNOPLWKCHED-UHFFFAOYSA-N
Summenformel: C12H15NO3
Durchschnittliche Molmasse: 221,25 g/mol
Monoisotopische Masse: 221,10519334

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-2-(phenylformamido)butanoic acid
IUPAC: 2-benzamido-3-methylbutanoic acid
Englischer Name: 2-benzamido-3-methylbutanoic acid
Summenformel: C12H15NO3
Molmasse: 221.25

Namen und Synonyme

3-methyl-2-(phenylformamido)butanoic acidRefChem:503621803-621-2Benzoyl-dl-valine2901-80-62-benzamido-3-methylbutanoic acidN-BenzoylvalineN-Benzoyl-dl-valineN-(phenylcarbonyl)valineMFCD00038283Valine, N-benzoyl-2-Benzoylamino-3-methyl-butyric acid

Weitere Namen anzeigen

N-BENZOYL-DL-VALIFLAB-BB F1924-0012Benzoyl-DL-valine >BENZOYL-DL-VALINE USP/EP/BPbenzoyl-dextro,laevo-valine

2-(benzoylamino)-3-methylbutanoic acidOprea1_556734Oprea1_714359HMS1577M12STK07811480394-38-3benzoylvalineN-Benzoylvaline #

Datenbank-Bezeichner

CAS: 2901-80-6、5699-79-6
PubChem CID: 226682
DTXSID: DTXSID40280541
ChEMBL: CHEMBL1207037
EC Number: 803-621-2
Nikkaji: J274.654I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 257

Physikochemische Eigenschaften

Schmelzpunkt: 132 °C · 132°C
Siedepunkt: 451.8 · 451.8±28.0 °C(Predicted)
Dichte: 1.157 · 1.157±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 3.79 · 3.79±0.10(Predicted)
Farbe: White to Almost white
LogP: 1.536 · 1.536 (est)
CAS Datenbank: 2901 · 2901-80-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.