1-benzoylpiperazine

• ChemBase ID: 50261
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(N1CCNCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2
• InChIKey: VUNXBQRNMNVUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpiperazine
• IUPAC Traditional name: 1-benzoylpiperazine
• Synonyms: Phenyl(1-piperazinyl)methanone; 1-Benzoylpiperazine; 1-Benzoylpiperazine hydrochloride; 1-Benzoylpiperazine; 1-Benzoylpiperazine, [(Piperazin-1-yl)carbonyl]benzene; Phenyl(piperazin-1-yl)methanone; 1-苯甲酰哌嗪

Database IDs

• CAS Number: 13754-38-6
• MDL Number: MFCD00810192; MFCD00459578
• PubChem SID: 162055024; 24880606
• PubChem CID: 762654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5387014
• LogD (pH = 7.4): 0.17518878
• Log P: 0.7353099
• Molar Refractivity: 55.6852 cm^3
• Polarizability: 21.321924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64 °C(lit.); 61-64°C
• Boiling Point: 145 °C/0.05 mmHg(lit.); 145°C
• Partition Coefficient: 0.659

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Pharmacology Properties

• Gene Information: rat ... Htr2a(29595), Htr2c(25187)

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

Sigma Aldrich - 571083

Packaging
1, 5 g in glass bottle