Biotin N-hydroxysuccinimide ester
C14H19N3O5S
35013-72-0 Copyright (C) 2023 ACS
 25 27  0  0  1  0  0  0  0  0999 V2000
    6.1614    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8299    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8907    4.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.7057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8277    3.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6507    1.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    3.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    4.8636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637    2.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3246    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5705    3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8309    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6009    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    4.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 19  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  2  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
35013-72-0

> <cas.index.name>
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, 2,5-dioxo-1-pyrrolidinyl ester, (3aS,4S,6aR)-

> <molecular.formula>
C14H19N3O5S

> <molecular.weight>
341.38

> <melting.point.experimental>
138-140 °C

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.89±0.40    Most Acidic Temp: 25 °C

$$$$
