2-[4-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 16870
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CCN(CC1)C(C)C)CC(=O)O
• Canonical SMILES: CC(N1CCN(CC1)CC(=O)O)C
• InChI: InChI=1S/C9H18N2O2/c1-8(2)11-5-3-10(4-6-11)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: ABCKTSYFMNBGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (4-isopropylpiperazin-1-yl)acetic acid
• Synonyms: (4-Isopropyl-piperazin-1-yl)-acetic acid

Database IDs

• CAS Number: 95470-68-1
• MDL Number: MFCD03444556
• PubChem SID: 160980177
• PubChem CID: 2759512

CALCULATED PROPERTIES

• Acid pKa: 4.5496964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.444245
• LogD (pH = 7.4): -2.4344058
• Log P: -2.4182217
• Molar Refractivity: 51.2902 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false