4-(4-methylpiperazin-1-yl)benzene-1,2-diamine

• ChemBase ID: 40562
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: N1(c2cc(c(cc2)N)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)N)N
• InChI: InChI=1S/C11H18N4/c1-14-4-6-15(7-5-14)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,12-13H2,1H3
• InChIKey: RTDKAEOVZXYWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
• Synonyms: 4-(4-Methylpiperazino)-1,2-benzenediamine; 4-(4-Methylpiperazin-1-yl)benzene-1,2-diaMine

Database IDs

• CAS Number: 54998-08-2
• MDL Number: MFCD03001209
• PubChem SID: 162045325
• PubChem CID: 2763545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.555081
• LogD (pH = 7.4): -0.49582124
• Log P: 0.27055734
• Molar Refractivity: 65.9375 cm^3
• Polarizability: 23.755756 Å^3
• Polar Surface Area: 58.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%