4-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 39636
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
• InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)aniline
• Synonyms: 4-(4-Methylpiperazino)aniline; 1-(4-Aminophenyl)-4-methylpiperazine; 4-(4-Methylpiperazin-1-yl)aniline 99%; 4-(4-methylpiperazin-1-yl)aniline; 4-(4-Methyl-piperazin-1-yl)-phenylamine; 4-(4-Methyl-1-piperazinyl)phenylamine; 4-(4-Methyl-1-piperazinyl)aniline; 4-(4-Methylpiperazin-1-yl)phenylamine; 4-(4-Methyl-piperazino)aniline; 4-(4-甲基哌嗪)苯胺

Database IDs

• CAS Number: 16153-81-4
• EC Number: None
• MDL Number: MFCD00172703
• PubChem SID: 161002943
• PubChem CID: 737253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7634221
• LogD (pH = 7.4): 0.36807135
• Log P: 1.0994833
• Molar Refractivity: 61.2371 cm^3
• Polarizability: 22.625366 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94°C; 89-94°C; 95 - 97 °C; 95-97°C
• Partition Coefficient: 0.674

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Air Sensitive; Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H332-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%; 98%