904814-87-5
2-(4-[(TERT-BUTOXY)CARBONYL]PIPERAZIN-1-YL)-3-NITROBENZOIC ACID
Name2-(4-[(TERT-BUTOXY)CARBONYL]PIPERAZIN-1-YL)-3-NITROBENZOIC ACID
1Identification
【Name】
2-(4-[(TERT-BUTOXY)CARBONYL]PIPERAZIN-1-YL)-3-NITROBENZOIC ACID
【CAS】
【MDL】
MFCD06660444
【English Synonyms】
【Formula】
C16 H21 N3 O6
【MolWeight】
351.357
【Inchi】
InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-9-7-17(8-10-18)13-11(14(20)21)5-4-6-12(13)19(23)24/h4-6H,7-10H2,1-3H3,(H,20,21)
【InChIKey】
InChIKey=DBHWLMWTRSFATJ-UHFFFAOYSA-N
【SMILES】
CC(C)(C)OC(=O)N1CCN(CC1)c2c(cccc2[N+](=O)[O-])C(=O)O
【MOL File】
2-(4-[(TERT-BUTOXY)C….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:9
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-(4-[(TERT-BUTOXY)CARBONYL]PIPERAZIN-1-YL)-3-NITROBENZOIC ACID.cml