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

• ChemBase ID: 140276
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: CC(C)(C)OC(=O)N1CCNCC1C(=O)O
• Canonical SMILES: OC(=O)C1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-4-11-6-7(12)8(13)14/h7,11H,4-6H2,1-3H3,(H,13,14)
• InChIKey: MPOFEHGMWPHBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: 1-Boc-Piperazine-2-carboxylic acid; 1-Boc-piperazine-2-carboxylic acid; 1-Boc-哌嗪-2-羧酸

Database IDs

• CAS Number: 1214196-85-6
• MDL Number: MFCD02682403
• PubChem SID: 162234520
• PubChem CID: 22507584

CALCULATED PROPERTIES

• Acid pKa: 3.0776517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2194443
• LogD (pH = 7.4): -2.3715248
• Log P: -2.2207072
• 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: 243-247 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H18N2O4

DETAILS

Sigma Aldrich - 687138

Packaging
1 g in glass bottle