(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid
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Basic information
- CAS
23632-67-9- Standard SMILES
O=C(O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1- InChIKey
AYOCGDFDOZVEKT-NSHDSACASA-N- Molecular formula
- C14H15NO6
- Average molar mass
- 293.27 g/mol
- Monoisotopic mass
- 293.0899372
Names & identifiers
- Preferred name
- (S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid
- IUPAC
- 3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoic acid
- English name
- (S)-(+)-3-(BENZYLOXYCARBONYL)-5-OXO-4-OXAZOLIDINEPROPIONIC ACID
- Molecular formula
- C14H15NO6
- Molecular weight
- 293.27
Names & synonyms
23632-67-9(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acidDTXSID70350847RefChem:210981DTXCID10301914623-209-4(S)-3-(3-Cbz-5-oxo-4-oxazolidinyl)propionic AcidMFCD00799475(S)-3-Benzyloxycarbonyl-5-oxo-4-oxazolidinepropanoic Acid(S)-3-CBZ-4-(2-CARBOXYETHYL)-5-OXOOXAZOLIDINE4-Oxazolidinepropanoic acid, 5-oxo-3-[(phenylmethoxy)carbonyl]-, (4S)-3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoic acid
Show more names
(4S)-5-Oxo-3-[(phenylMethoxy)carbonyl]-4-oxazolidinepropanoic Acid(S)-3-(3-((benzyloxy)carbonyl)-5-oxooxazolidin-4 -yl)propanoic acid(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid 97%3-{(4S)-3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}propanoic acid
(S)-3-(3-((Benzyloxy)carbonyl)-5-oxooxazolidin-4-yl)propanoic acid(4S)-5-Oxo-3-[(phenylmethoxy)carbonyl]-4-oxazolidinepropanoic Acid;SCHEMBL5711299AKOS015913064AS-37188SY096804CS-0062981(4S)-5-Oxo-3-Cbz-4-oxazolidinepropanoic acid
Database identifiers
- CAS
23632-67-9- PubChem CID
- 688249
- DTXSID
DTXSID70350847- EC Number
- 623-209-4
- Nikkaji
- J1.380.741H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Melting point
- 68 · 68-69 °C
- Boiling point
- 557.2 · 557.2±45.0 °C(Predicted)
- Density
- 1.05 g/mL · 1.05 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.535(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C
- solubility
- Dichloromethane, Ethyl Acetate, Methanol
- pka
- 4.53 · 4.53±0.10(Predicted)
- form
- Oil
- color
- Clear Colorless
- optical activity
- 22 · [α]22/D +88°, c = 1 in methanol
- InChI
- 1S/C14H15NO6/c16-12(17)7-6-11-13(18)21-9-15(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)/t11-/m0/s1
- InChIKey
- AYOCGDFDOZVEKT-NSHDSACASA-N
- SMILES
- OC(=O)CC[C@@H]1N(COC1=O)C(=O)OCc2ccccc2
- UNSPSC Code
- 12352005 · 12352005
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
Related reactions
5 records
Compound notes
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