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

• ChemBase ID: 76206
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-9-19(10-12-20)15(16(21)22)13-5-7-14(24-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• InChIKey: DCFDOKBNIXUWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](4-methoxyphenyl)acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-(4-methoxyphenyl)acetic acid; 2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(4-methoxyphenyl)acetic acid; 2-(4-Boc-哌嗪)-2-(4-甲氧苯基)乙酸

Database IDs

• CAS Number: 868260-17-7
• MDL Number: MFCD01862497
• Beilstein Number: 9718382
• PubChem SID: 162041114
• PubChem CID: 2762241

CALCULATED PROPERTIES

• Acid pKa: 0.9714498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48088935
• LogD (pH = 7.4): -0.83009356
• Log P: -0.47283632
• Molar Refractivity: 92.6443 cm^3
• Polarizability: 36.347298 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• 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