2-[(2S)-2-methylpiperazin-1-yl]acetic acid

• ChemBase ID: 815189
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(C(=O)O)N1[C@H](CNCC1)C
• Canonical SMILES: OC(=O)CN1CCNC[C@@H]1C
• InChI: InChI=1S/C7H14N2O2/c1-6-4-8-2-3-9(6)5-7(10)11/h6,8H,2-5H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: HNWNQKQJDHVAPO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-methylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(2S)-2-methylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(2-methylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240590-52-6

CALCULATED PROPERTIES

• Acid pKa: 1.845921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3888996
• LogD (pH = 7.4): -3.0956862
• Log P: -3.0953016
• Molar Refractivity: 41.2469 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%