1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methylpiperazin-1-yl)propanoic acid

2.1.2 InChI

InChI=1S/C8H16N2O2/c1-7(8(11)12)10-5-3-9(2)4-6-10/h7H,3-6H2,1-2H3,(H,11,12)

2.1.3 InChI Key

LZRLSYGKEOASIP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C(=O)O)N1CCN(CC1)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 938146-50-0

2. Schembl6847339

3. Albb-012501

4. Stl138372

5. Akos005173628

6. 2-(4-methylpiperazin-1-yl)propanoicacid

7. Ab01006902-01

8. 1-piperazineacetic Acid, Alpha,4-dimethyl-, Dihydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₆N₂O₂
Molecular Weight	172.22 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	172.121177757 g/mol
Monoisotopic Mass	172.121177757 g/mol
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 938146-50-0