AG003I32

193818-13-2 | 3-(4-Boc-1-piperazinyl)benzoic Acid

AG003I32

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CAS Number	193818-13-2
Catalog Number	AG003I32(AGN-PC-079RWG)
Chemical Name	3-(4-Boc-1-piperazinyl)benzoic Acid
IUPAC Name	3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
InChI	InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-17(8-10-18)13-6-4-5-12(11-13)14(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20)
InChI Key	CUQKZVZRDLXPHZ-UHFFFAOYSA-N
MDL Number	MFCD06657287
Molecular Formula	C16H22N2O4
Molecular Weight	306.3569
SMILES	O=C(O)C1=CC=CC(N2CCN(C(OC(C)(C)C)=O)CC2)=C1
Synonyms	193818-13-2, 3-(4-Boc-1-piperazinyl)benzoic Acid, 3-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid, 3-(4-BOC-PIPERAZIN-1-YL)BENZOIC ACID, 1-(3-carboxyphenyl)-4-Boc piperazine, 3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid, 3-[4-(TERTBUTOXYCARBONYL)PIPERAZIN-1-YL]BENZOIC ACID, 3-(4-Boc-piperazin-1-yl)benzoicacid, PubChem12221, SCHEMBL62718, 3-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoicacid, CTK4E1358, DTXSID80660868, CUQKZVZRDLXPHZ-UHFFFAOYSA-N, 0041AB, MFCD06657287, RW3807, ZINC39952770, 1-Boc-4-(3-carboxyphenyl)piperazine, AKOS015841639, 1-Boc-4-(3-carboxyphenyl)-piperazine, CB-4099, QC-3263, TRA0087599, ACM193818132, SC-58677, SY004662, AB0048065, AB1000169, AJ-101332, AX8083399, DB-065833, TC-065265, 4CH-004265, A4265, FT-0604275, S-0196, MFCD06657287 (97+%), 3-(4 -t-Butoxycarbonyl-1-piperizinyl)benzoic acid, I13-0269, tert-butyl 4-(3-carboxyphenyl)piperazine-1-carboxylate, 3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid, 3-[4-(tert-Butoxycarbonyl)-1-piperazinyl]benzoic acid, AldrichCPR, 4-(3-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester, 1-Piperazinecarboxylicacid,4-(3-carboxyphenyl)-,1-(1,1-dimethylethyl)ester, 4-(3-carboxyphenyl)-1-Piperazinecarboxylic acid 1-(1,1-dimethylethyl)ester, 1-Piperazinecarboxylicacid, 4-(3-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester, null, C16H22N2O4, CS-4044,

Complexity	411
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	306.158g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	306.362g/mol
Monoisotopic Mass	306.158g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	70.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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