3-Phthalimidopropionic acid

HCID 76859

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Basic information

CAS: 3339-73-9
Standard SMILES: O=C(O)CCN1C(=O)c2ccccc2C1=O
InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N
Molecular formula: C11H9NO4
Average molar mass: 219.19 g/mol
Monoisotopic mass: 219.05315777

Names & identifiers

Preferred name: 3-Phthalimidopropionic acid
IUPAC: 3-(1,3-dioxoisoindol-2-yl)propanoic acid
English name: 3-PHTHALIMIDOPROPIONIC ACID
Molecular formula: C11H9NO4
Molecular weight: 219.19

Names & synonyms

3339-73-93-Phthalimidopropionic acid3-Phthalimidopropanoic acidPhthalyl-.beta.-alanineN-PHTHALOYL-BETA-ALANINE3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acidO5UY4ERZ0T1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propionic acidEINECS 222-083-4UNII-O5UY4ERZ0TNSC 401084NSC-401084

Show more names

N-Phthaloyl-β-alanine3-(1,3-dioxoisoindolin-2-yl)propanoic acid3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONIC ACIDPht-β-AlaPht-b-Ala-OHPHT-BETA-ALA-OHASISCHEM W79449AKOS BBS-00000841PHTHALYL-B-ALANINEO-Phthalimide acid

beta-phthalimidopropionic acidBETA-ALANINE,PHTHALOLYLDTXSID70187019PHTHALIMIDO-.BETA.-ALANINE3-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)PROPANOIC ACIDN-PHTHALOYL-.BETA.-ALANINE3-PHTHALIMIDOYLPROPIONIC ACID.BETA.-ALANINE, N-PHTHALOYL-

Database identifiers

CAS: 3339-73-9
PubChem CID: 76859
DTXSID: DTXSID70187019
ChEMBL: CHEMBL79589
UNII: O5UY4ERZ0T
EC Number: 222-083-4
Nikkaji: J205.425F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 74.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 315

Physicochemical properties

Melting point: 151 °C · 151 °C
Boiling point: 423.4 · 423.4±28.0 °C(Predicted)
Density: 1.448 · 1.448±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.3 · 4.30±0.10(Predicted)
form: Crystalline Powder
color: White
BRN: 15570 · 15570
InChI: InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)
InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCC(O)=O
CAS DataBase Reference: 3339 · 3339-73-9(CAS DataBase Reference)
FDA UNII: 5 UY4ERZ0T · O5UY4ERZ0T
NIST Chemistry Reference: 2 H-isoindole-2-propanoic · 2H-isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo-(3339-73-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-24/25
HazardClass: IRRITANT
HS Code: 29251900 · 29251900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Safety data

hs_code: 29251900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN-Phthaloyl-β-alanine (hapten FP) is an FX-type hapten without CH2S moiety. N-Phthaloyl-β-alanine can be coupled to OVA using the mixed anhydride method. N-Phthaloyl-β-alanine has more heterologies[1].