4-methylpiperazine-1-carbaldehyde

• ChemBase ID: 4031
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: CN1CCN(CC1)C=O
• Canonical SMILES: O=CN1CCN(CC1)C
• InChI: InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3
• InChIKey: JQTMGOLZSBTZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-carbaldehyde
• IUPAC Traditional name: 4-methylpiperazine-1-carbaldehyde
• Synonyms: 1-Methyl-4-formylpiperazine; 4-Methylpiperazine-1-carboxaldehyde; 1-Formyl-4-methylpiperazine; 4-Methylpiperazin-1-Yl Carbonyl Group; 1-甲醛基 -4-甲基哌嗪

Database IDs

• CAS Number: 7556-55-0
• EC Number: 000-000-0
• MDL Number: MFCD00085930
• Beilstein Number: 113020
• PubChem SID: 160967466; 46508298
• PubChem CID: 3269221

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5896013
• LogD (pH = 7.4): -1.0414451
• Log P: -0.7845153
• Molar Refractivity: 35.8189 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.18
• LOG S: 0.74
• Solubility (Water): 6.99e+02 g/l

PROPERTIES

Physical Property

• Boiling Point: 236-238°C
• Flash Point: >110°C(230°F)
• Refractive Index: 1.4910

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

DrugBank - DB04451

Drug information: experimental