2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid dihydrate

• ChemBase ID: 89791
• Molecular Formular: C11H24N2O6
• Molecular Mass: 280.31806
• Monoisotopic Mass: 280.1634365
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC(=O)O)CC1.O.O
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)O)OC(C)(C)C.O.O
• InChI: InChI=1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2
• InChIKey: DGAIWMBOPSWHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid dihydrate
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid dihydrate
• Synonyms: 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)acetic acid dihydrate; [1-(tert-Butoxycarbonyl)piperazin-4-yl]acetic acid dihydrate

Database IDs

• CAS Number: 1049785-94-5
• MDL Number: MFCD03410262
• PubChem SID: 162076647
• PubChem CID: 2735641

CALCULATED PROPERTIES

• Acid pKa: 1.0374135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2803698
• LogD (pH = 7.4): -2.500357
• Log P: -2.2767432
• Molar Refractivity: 61.8232 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%