4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 39482
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: C1CN(CC(N1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14/h7,11H,4-6H2,1-3H3,(H,13,14)
• InChIKey: YRYAXQJXMBETAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: Boc-2-carboxypiperazine; 4-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid; 4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid; 4-N-boc-piperazine-2-carboxylic acid; 1-Boc-piperazine-3-carboxylic acid; 4-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid; Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester; 4-Boc-piperazine-2-carboxylic acid; 1-Boc-哌嗪-3-甲酸; 4-叔丁氧基羰基哌嗪-2-羧酸; 哌嗪-1,3-二甲酸 1-叔丁酯; 4-Boc-哌嗪-2-羧酸

Database IDs

• CAS Number: 128019-59-0
• MDL Number: MFCD01076218
• PubChem SID: 161002789
• PubChem CID: 5175855

CALCULATED PROPERTIES

• Acid pKa: 1.7739666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2019575
• LogD (pH = 7.4): -2.3220618
• Log P: -2.200861
• Molar Refractivity: 56.2738 cm^3
• Polarizability: 22.460443 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-239 °C
• Hydrophobicity(logP): 0.456

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C10H18N2O4

DETAILS

Sigma Aldrich - 676365

Packaging
1 g in glass bottle