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526-31-8

Name L-ABRINE
CAS 526-31-8
EINECS(EC#) 208-388-5
Molecular Formula C12H14N2O2
MDL Number MFCD00005645
Molecular Weight 218.25
MOL File 526-31-8.mol
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Chemical Properties

Appearance white to light grey crystalline powder or crystals
Melting point  >300 °C (dec.)(lit.)
alpha  D21 +44° (0.28 g in 10 ml 0.5N HCl)
Boiling point  358.94°C (rough estimate)
density  1.272±0.06 g/cm3 (20 ºC 760 Torr)
refractive index  65 ° (C=1, 0.5mol/L NaOH)
storage temp.  under inert gas (nitrogen or Argon) at 2–8 °C
solubility  H2O : 2 mg/mL (9.16 mM; ultrasonic and adjust pH to 10 with NaOH)
form  Cryst.
pka 2.32±0.10(Predicted)
color  Off-white to light yellow
Optical Rotation [α]20/D +65°, c = 1 in 0.5 M NaOH
Merck  10
BRN  86638
InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N
SMILES C(O)(=O)[C@H](CC1C2=C(C=CC=C2)NC=1)NC
CAS DataBase Reference 526-31-8(CAS DataBase Reference)

Safety Data

Hazard Codes  Xn
Risk Statements 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
Safety Statements 
S36:Wear suitable protective clothing .
WGK Germany  3
HS Code  29339900

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