CAS 59760-01-9 (S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester (HCID 688196)

Names & identifiers

Preferred name: (S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester
IUPAC: (4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acid
English name: (S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester
Molecular formula: C12H12N2O5
Molecular weight: 264.23

Names & synonyms

(S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl esterRefChem:407688625-983-959760-01-9(S)-3-((Benzyloxy)carbonyl)-2-oxoimidazolidine-4-carboxylic acidMFCD00192373(4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acidSCHEMBL464281(S)-3-((Benzyloxy)carbonyl)-2-oxoimidazolidine-4-carboxylicacid(S)-3-(benzyloxycarbonyl)-2-oxoimidazolidine-4-carboxylic acid(S)-2-OXO-IMIDAZOLIDINE-1,5-DICARBOXYLIC ACID 1-BENZYL ESTER

Show more names

Imidaprilat Impurity 17(S)-(-)-1-Z-2-Oxo-5-iMidazolidinecarboxylic acid(4S)-3-Cbz-2-oxo-Imidazolidine-4-carboxylic acid(S)-()-1-Cbz-2-Oxo-5-iMidazolidinecarboxylic acid(S)-(-)-2-oxo-1,5-imidazolidine-dicarboxylic acid(S)-(-)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid 98%(S)-(?)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid2-oxo-1,5-imidazolidinedicarboxylic acid, 1-benzyl ester

(S)-3-CBZ-2-Oxo-imidazolidine-4-carboxylic acidAS-71703(4S)-3-benzyloxycarbonyl-2-oxo-imidazolidine-4-carboxylic acid1,5-Imidazolidinedicarboxylic acid, 2-oxo-, 1-(phenylmethyl) ester, (5S)-(S)-(-)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid, 98%(4S)-2-oxo-3-{[(phenylmethyl)oxy]carbonyl}-4-imidazolidinecarboxylic acidDTXSID70350827AYSUEIZKNBGWGN-VIFPVBQESA-N

Database identifiers

CAS: 59760-01-9
PubChem CID: 688196
DTXSID: DTXSID70350827
EC Number: 625-983-9
Nikkaji: J1.629.517E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 95.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 378

Physicochemical properties

Melting point: 189 °C · 189 °C (dec.)(lit.)
Density: 1.444 · 1.444±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.22 · 3.22±0.20(Predicted)
Appearance: White to off-white Solid
optical activity: 24 · [α]24/D 63.0°, c = 2.5 in methanol
InChI: 1S/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey: AYSUEIZKNBGWGN-VIFPVBQESA-N
SMILES: OC(=O)[C@@H]1CNC(=O)N1C(=O)OCc2ccccc2
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (100%): 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 39 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.