4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-3-nitrobenzoic acid

• ChemBase ID: 144514
• Molecular Formular: C16H21N3O6
• Molecular Mass: 351.35444
• Monoisotopic Mass: 351.14303541
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-8-6-17(7-9-18)12-5-4-11(14(20)21)10-13(12)19(23)24/h4-5,10H,6-9H2,1-3H3,(H,20,21)
• InChIKey: CYGRJUZYSXUAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-3-nitrobenzoic acid
• Synonyms: 1-Boc-4-(4-carboxy-2-nitrophenyl)piperazine; 4-[(tert-Butoxycarbonyl)-piperazin-1-yl]-3-nitrobenzoic acid; 4-(Boc-piperazin-1-yl)-3-nitrobenzoic acid; 1-Boc-4-(4-羧基-2-硝基苯基)哌嗪; 4-[(叔丁氧羰基)-哌嗪-1-基]-3-硝基苯甲酸; 4-(Boc-哌嗪-1-基)-3-硝基苯甲酸

Database IDs

• CAS Number: 870703-72-3
• MDL Number: MFCD07369744
• PubChem SID: 162238727; 24883865
• PubChem CID: 16217917

CALCULATED PROPERTIES

• Acid pKa: 4.340112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2390238
• LogD (pH = 7.4): -0.5073088
• Log P: 2.4261215
• Molar Refractivity: 90.818 cm^3
• Polarizability: 33.557842 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-203 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H21N3O6

DETAILS

Sigma Aldrich - 651923

Packaging
1, 5 g in glass bottle