1-(2-amino-4,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 278076
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(cc(c(c1)OC)OC)N)C(=O)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)N
• InChI: InChI=1S/C10H13NO3/c1-6(12)7-4-9(13-2)10(14-3)5-8(7)11/h4-5H,11H2,1-3H3
• InChIKey: KGKWXEGYKGTMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4,5-dimethoxyphenyl)ethanone
• Synonyms: 2'-Amino-4',5'-dimethoxyacetophenone; 1-(2-amino-4,5-dimethoxyphenyl)ethan-1-one; 1-(2-AMino-4,5-diMethoxyphenyl)ethanone; 2'-氨基-4',5'-二甲氧基苯乙酮

Database IDs

• CAS Number: 4101-30-8
• EC Number: 000-000-0
• MDL Number: MFCD00016646
• Beilstein Number: 391380
• PubChem SID: 164333986
• PubChem CID: 602085

CALCULATED PROPERTIES

• Acid pKa: 16.256859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0358689
• LogD (pH = 7.4): 1.0366154
• Log P: 1.0366249
• Molar Refractivity: 54.0876 cm^3
• Polarizability: 20.255796 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 104-108°C
• Hydrophobicity(logP): 1.215

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: 95%; 97%; 98%