Basic information
- CAS
4502-10-7- Standard SMILES
CC(=O)c1cccc(O)c1N- InChIKey
DIIASMSSGMRMQF-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- 2'-Amino-3'-hydroxyacetophenone
- IUPAC
- 1-(2-amino-3-hydroxyphenyl)ethanone
- English name
- 2'-AMINO-3'-HYDROXYACETOPHENONE
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
4502-10-72'-Amino-3'-hydroxyacetophenone2-Amino-3-hydroxyacetophenone5KRH9WZ359Ethanone, 1-(2-amino-3-hydroxyphenyl)-UNII-5KRH9WZ3592-Amino-3-hydroxyphenyl methyl ketoneBRN 2803088ACETOPHENONE, 2'-AMINO-3'-HYDROXY-DTXSID301963644-14-00-00542 (Beilstein Handbook Reference)RefChem:80194
Show more names
0/7/023-HYDROXY-2-AMINO ACETOPHENONE2’-amino-3’-hydroxy-acetophenon2'-Amino-3'-hydroxyacetophenone >1-(2-amino-3-hydroxy-phenyl)ethanone1-(2-azanyl-3-hydroxy-phenyl)ethanone
DTXCID40118855672-768-01-(2-amino-3-hydroxyphenyl)ethanone1-(2-amino-3-hydroxyphenyl)ethan-1-oneMFCD00191301SCHEMBL120305DS-2381PD192516
Database identifiers
- CAS
4502-10-7- PubChem CID
- 20591
- DTXSID
DTXSID30196364- UNII
- 5KRH9WZ359
- EC Number
- 672-768-0
- Nikkaji
- J33.806K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 182 °C · 182°C
- Boiling point
- 273.17 °C · 273.17°C (rough estimate)
- Density
- 1.2023 · 1.2023 (rough estimate)
- refractive index
- 1.581 · 1.5810 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 2 mg/ml; · DMF: 2 mg/ml; DMSO: 1 mg/ml; Ethanol: Slightly soluble; PBS (pH 7.2): 0.25 mg/ml
- form
- powder to crystal
- pka
- 8.94 · 8.94±0.10(Predicted)
- color
- Light yellow to Amber to Dark green
- InChI
- InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,9H2,1H3
- InChIKey
- DIIASMSSGMRMQF-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=CC(O)=C1N)C
- CAS DataBase Reference
- 4502 · 4502-10-7(CAS DataBase Reference)
- FDA UNII
- 5 KRH9WZ359 · 5KRH9WZ359
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- rtecs
- AM5950000
- hs_code
- 2922.50.4000
- risk_code
- 36/37/38-52
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
Chemistry & industry
Applications
Uses1-(2-Amino-3-hydroxyphenyl)ethanone is the kynuridine metabolite, which could be extracted from rat liver mitochondrium. 1-(2-Amino-3-hydroxyphenyl)ethanone is associated with tryptophan metabolism disturbances, and can be used in bladder cancer, leukemia and anemia researches[1].
Preparation methods
PreparationAlso obtained by bioconversion of nitro precursor using recombinant Escherichia coli strains.
Upstream & downstream products
Downstream products
Suppliers55 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
2 records
Compound notes
Loading…