[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methanol

• ChemBase ID: 44528
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: N1(c2c(cc(cc2)N)CO)CCN(CC1)C
• Canonical SMILES: OCc1cc(N)ccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)12-3-2-11(13)8-10(12)9-16/h2-3,8,16H,4-7,9,13H2,1H3
• InChIKey: RJIWXFXUGNZHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methanol
• IUPAC Traditional name: [5-amino-2-(4-methylpiperazin-1-yl)phenyl]methanol
• Synonyms: [5-Amino-2-(4-methylpiperazino)phenyl]methanol

Database IDs

• CAS Number: 802541-81-7
• MDL Number: MFCD11841016
• PubChem SID: 162049291
• PubChem CID: 36995517

CALCULATED PROPERTIES

• Acid pKa: 15.050007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.225016
• LogD (pH = 7.4): -0.24995339
• Log P: 0.33213353
• Molar Refractivity: 68.053 cm^3
• Polarizability: 25.066689 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%