3-(3-methylpiperazin-1-yl)propanoic acid

• ChemBase ID: 815252
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(CCN1CC(NCC1)C)O
• Canonical SMILES: CC1NCCN(C1)CCC(=O)O
• InChI: InChI=1S/C8H16N2O2/c1-7-6-10(5-3-9-7)4-2-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)
• InChIKey: JJZZCEGXLISDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methylpiperazin-1-yl)propanoic acid
• Synonyms: 3-(3-methylpiperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060813-87-7

CALCULATED PROPERTIES

• Acid pKa: 3.7854888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0761447
• LogD (pH = 7.4): -2.8299453
• Log P: -2.8322778
• Molar Refractivity: 45.9463 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%