(S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acid CAS#: 40371-50-4; 凯望编码 (ChemWhat Code): 626808

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名(S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acid
IUPAC Name(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
分子结构S-N-Carbobenzyloxy-4-amino-2-hydroxybutyric-acid-CAS-40371-50-4
CAS编号 40371-50-4
MDL NumberMFCD00209957
别名S-4-benzyloxycarbonylamino-2-hydroxybutyric acid, (S)-4-benzyloxycarbonylamino-2-hydroxybutyric acid, γ-benzyloxycarbonylamino-α-hydroxybutyric acid, acide (S)-benzyloxycarbonylamino-4 hydroxy-2 butanoique, (benzyloxy-(S)-4-carbonylamino)-2-hydroxybutanoic acid, (S)-N-benzyloxycarbonyl-4-amino-2-hydroxybutyric acid, (2S)-4-benzyloxycarbonylamino-2-hydroxybutanoic acid
分子式C12H15NO5
分子量253.255
InChIInChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChI KeyULKOBRDRCYROKY-JTQLQIEISA-N
Canonical SMILESC1=CC=C(C=C1)COC(=O)NCCC(C(=O)O)O
Isomeric SMILESC1=CC=C(C=C1)COC(=O)NCC[C@@H](C(=O)O)O

Physical Data

AppearanceWhite or white crystalline powder
Boiling Point419.199°C
Flash Point207.324°C
Density1.73 g/cm3 at 20°C (68°F)
Partition Coefficient: Noctanol/Waterlog Pow: < -1.429 at 20°C (68°F)
Decomposition Temperature250°C (482°F) min
StabilityLight sensitive, very Hygroscopic
Melting Point, °C Solvent (Melting Point)
72ethyl acetate, light petroleum
78.5 – 79.5benzene
Type (Optical Rotatory Power) Concentration (Optical Rotatory Power)Solvent (Optical Rotatory Power)Optical Rotatory Power, degWavelength (Optical Rotatory Power), nmTemperature (Optical Rotatory Power), °C
[alpha]-6158925
[alpha]4.6 g/100mlCHCl34.958925
[alpha]2.0methanol-4.558922
[alpha]1 g/100mlCHCl35.758925
[alpha]1 g/100mlCHCl325.636525
[alpha]2 g/100mlmethanol-4.558922
Patent Information
Patent IDTitlePublication Date
US2013/165397TREATMENT OF BACTERIAL INFECTIOUS DISEASES2013
US42128604-O-(2,3,5-Trideoxy-5-amino-α-D-pentofuranosyl)-6-O-aminoglycosyl-1,3-diaminocyclitois, methods for their preparation, pharmaceutical formulations thereof and their use as antibacterial agents1980

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6500
Chemical shifts 13Cdimethylsulfoxide-d6125
Chemical shifts, Spectrum1Hchloroform-d125400
Chemical shifts, Spectrum13Cchloroform-d125100

Route of Synthesis (ROS)

Route of Synthesis (ROS) of (S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acid CAS 40371-50-4
ConditionsYield
With sodium carbonate In acetone at 0 – 5℃89%
With sodium hydroxide In water for 3h Cooling with ice78%
With sodium hydroxide

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315: Causes skin irritation [Warning Skin corrosion/irritation]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors. 
Precautionary Statement CodesP261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNot dangerous goods
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Market PriceUSD 540/kg

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