{3-amino-4-[(methylamino)methyl]phenyl}methanol

• ChemBase ID: 298120
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: CNCc1ccc(cc1N)CO
• Canonical SMILES: CNCc1ccc(cc1N)CO
• InChI: InChI=1S/C9H14N2O/c1-11-5-8-3-2-7(6-12)4-9(8)10/h2-4,11-12H,5-6,10H2,1H3
• InChIKey: ZIBZOHLMIULCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-amino-4-[(methylamino)methyl]phenyl}methanol
• IUPAC Traditional name: {3-amino-4-[(methylamino)methyl]phenyl}methanol
• Synonyms: 2-Amino-4-methoxy-N-methylbenzylamine; 5-Methoxy-2-(methylaminomethyl)aniline; 5-甲氧基-2-(甲基氨甲基)苯胺

Database IDs

• MDL Number: MFCD11846450
• PubChem SID: 180683651
• PubChem CID: 73995349

CALCULATED PROPERTIES

• Acid pKa: 15.102415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2164385
• LogD (pH = 7.4): -2.0237281
• Log P: -0.064681076
• Molar Refractivity: 50.8223 cm^3
• Polarizability: 19.131018 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%