2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-cyclohexylbut-3-enoic acid

• ChemBase ID: 142938
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(/C=C/C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C(N1CCN(CC1)C(=O)OC(C)(C)C)/C=C/C1CCCCC1
• InChI: InChI=1S/C19H32N2O4/c1-19(2,3)25-18(24)21-13-11-20(12-14-21)16(17(22)23)10-9-15-7-5-4-6-8-15/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,23)
• InChIKey: ALAMTNODLVYHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-cyclohexylbut-3-enoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-cyclohexylbut-3-enoic acid
• Synonyms: (E)-2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-cyclohexl-3-butenoic acid; (E)-2-(4-Boc-piperazin-1-yl)-4-cyclohexyl-3-butenoic acid; (E)-2-[4-(叔丁氧基羰基)哌嗪-1-基]-4-环己基-3-丁烯酸; (E)-2-(4-Boc-哌嗪-1-基)-4-环己基-3-丁烯酸

Database IDs

• CAS Number: 890090-63-8
• MDL Number: MFCD07369783
• PubChem SID: 162237164; 24884073
• PubChem CID: 16217956

CALCULATED PROPERTIES

• Acid pKa: 3.0535088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5663725
• LogD (pH = 7.4): 0.19260608
• Log P: 1.8061633
• Molar Refractivity: 97.5551 cm^3
• Polarizability: 37.97987 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C(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): C19H32N2O4

DETAILS

Sigma Aldrich - 654906

Packaging
1, 5 g in glass bottle