607833-11-4
BENZENEACETIC ACID, 3-[(AMINOIMINOMETHYL)AMINO]-ALPHA-(MERCAPTOMETHYL)-, CF3COOH SALT
NameBENZENEACETIC ACID, 3-[(AMINOIMINOMETHYL)AMINO]-ALPHA-(MERCAPTOMETHYL)-, CF3COOH SALT
FormulaC10 H13 N3 O2 S . C2 H F3 O2
1Identification
【Name】
BENZENEACETIC ACID, 3-[(AMINOIMINOMETHYL)AMINO]-ALPHA-(MERCAPTOMETHYL)-, CF3COOH SALT
【CAS】
【MDL】
MFCD16038865
【English Synonyms】
【Formula】
C10 H13 N3 O2 S . C2 H F3 O2
【MolWeight】
353.32
【Inchi】
InChI=1S/C10H13N3O2S.C2HF3O2/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15;3-2(4,5)1(6)7/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13);(H,6,7)
【InChIKey】
InChIKey=AHARFICXIJXWCT-UHFFFAOYSA-N
【SMILES】
c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O.C(=O)(C(F)(F)F)O
【MOL File】
BENZENEACETIC ACID, ….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:5
XLogP3:-4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BENZENEACETIC ACID, 3-[(AMINOIMINOMETHYL)AMINO]-ALPHA-(MERCAPTOMETHYL)-, CF3COOH SALT.cml