2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 142550
• Molecular Formular: C19H28N2O6
• Molecular Mass: 380.43542
• Monoisotopic Mass: 380.19473663
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-10-8-20(9-11-21)16(17(22)23)13-6-7-14(25-4)15(12-13)26-5/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)
• InChIKey: KYPLTDWTMVRRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](3,4-dimethoxyphenyl)acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-(3,4-dimethoxyphenyl)acetic acid; 2-(4-Boc-哌嗪)-2-(3,4-二甲氧基苯基)乙酸

Database IDs

• MDL Number: MFCD06659355
• PubChem SID: 162236778
• PubChem CID: 2762250

CALCULATED PROPERTIES

• Acid pKa: 0.8814443
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6059193
• LogD (pH = 7.4): -1.1208369
• Log P: -0.58724207
• Molar Refractivity: 99.1075 cm^3
• Polarizability: 38.890556 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C19H28N2O6