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

• ChemBase ID: 23985
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: N1(CCN(CC(=O)O)CC1)C(C)C.Cl
• Canonical SMILES: CC(N1CCN(CC1)CC(=O)O)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-8(2)11-5-3-10(4-6-11)7-9(12)13;/h8H,3-7H2,1-2H3,(H,12,13);1H
• InChIKey: DTBGYJDHBXKZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997578
• PubChem SID: 160987292
• PubChem CID: 46735914

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