163853-10-9
BCAT
Name
BCAT
Formula
C7 H8 O3 S . C7 H7 N5
MolWeight
333.371
1Identification
【Name】
BCAT
【CAS】
【MDL】
MFCD08274615
【English Synonyms】
【Formula】
C7 H8 O3 S . C7 H7 N5
【MolWeight】
333.371
【Inchi】
InChI=1S/C7H7N5.C7H8O3S/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H3,8,9);2-5H,1H3,(H,8,9,10)
【InChIKey】
InChIKey=AZPBDRUPTRGILK-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1)S(=O)(=O)O.c1ccc2c(c1)nnn2C(=N)N
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:-4.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
BCAT.cml
Quick Release
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