1-(3-methoxyphenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 297583
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CNCC(c1cccc(c1)OC)O
• Canonical SMILES: CNCC(c1cccc(c1)OC)O
• InChI: InChI=1S/C10H15NO2/c1-11-7-10(12)8-4-3-5-9(6-8)13-2/h3-6,10-12H,7H2,1-2H3
• InChIKey: ZIGVURPVSKJORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-(methylamino)ethanol
• Synonyms: 1-(3-Methoxyphenyl)-2-(methylamino)ethanol; 1-(3-甲氧基苯基)-2-(甲基氨) 乙醇

Database IDs

• CAS Number: 92188-49-3
• MDL Number: MFCD08060971
• PubChem SID: 180683114
• PubChem CID: 134873

CALCULATED PROPERTIES

• Acid pKa: 14.063018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4101858
• LogD (pH = 7.4): -1.2261796
• Log P: 0.74358845
• Molar Refractivity: 51.7317 cm^3
• Polarizability: 20.508596 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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%