(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid

HCID 334207

Notes Reactions

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Basic information

CAS: 5123-55-7
Standard SMILES: O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: VAYRSTHMTWUHGE-AWEZNQCLSA-N
Molecular formula: C17H13NO4
Average molar mass: 295.29 g/mol
Monoisotopic mass: 295.0844579

Names & identifiers

Preferred name: (2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
IUPAC: (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
English name: N-Phthaloyl-L-phenylalanine
Molecular formula: C17H13NO4
Molecular weight: 295.29

Names & synonyms

(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acidRefChem:398083N-Phthaloyl-(S)-phenylalanine610-635-0N-Phthaloyl-L-phenylalanine5123-55-7N-Pht-Phe-OHPhthaloyl-L-phenylalanineMFCD00069738(S)-N-PhthaloylphenylalanineN-Phthalyl-L-phenylalanine(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

Show more names

Pht-PhePHT-PHE-OHPht-L-Phe-OHPHTHALYL-L-PHENYLALANINEN-Phthaloyl-PhenylalanineN-PHTALOYL-L-PHENYLALANINE

NCGC00013262NSC 338600NCGC00096381-01AS-469202H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-a-(phenylmethyl)-,(aS)-F109122-Isoindolineacetic acid,3-dioxo-, (S)-(-)-N-Phthaloyl-Phe-OH

Database identifiers

CAS: 5123-55-7
PubChem CID: 334207
DTXSID: DTXSID70319030
ChEMBL: CHEMBL1331094
EC Number: 610-635-0
Nikkaji: J784.214G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 74.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 445

Physicochemical properties

Melting point: 181 · 181-185 °C
Boiling point: 498 · 498.0±38.0 °C(Predicted)
Density: 1.358 g/cm3 · 1.358 g/cm3
refractive index: -216.5 ° · -216.5 ° (C=2, EtOH)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in methanol. (almost transparency)
pka: 3.5 · 3.50±0.10(Predicted)
form: Powder
color: White
optical activity: Consistent with structure
Sensitive: Hygroscopic
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P332+P313-P370+P378-P403+P235-P501
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 3 · 3-10
HS Code: 29242990 · 29242990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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. Each notification may be associated with multiple companies.；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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (50%)

Safety data

F: 3-10
wgk: 3
hs_code: 29242990
Signal word: Danger
Symbol(GHS): GHS02,GHS07
safety_code: 22-24/25
Hazard statements: H225-H315
Precautionary statements: P210-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P332+P313-P370+P378-P403+P235-P501