Basic information
- CAS
4430-97-1- Standard SMILES
NC(CC1=CC(=O)C(=O)C=C1)C(=O)O- InChIKey
AHMIDUVKSGCHAU-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Overview
Implicated in food discolouration (enzymatic browning).
Names & identifiers
- Preferred name
- alpha-Amino-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid
- IUPAC
- 2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
- English name
- 4-(2-Carboxy-2-aminoethyl)-1,2-benzoquinone
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
4430-97-12-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid5P7FHT9NL71,5-Cyclohexadiene-1-propanoic acid, alpha-amino-3,4-dioxo-2-AMINO-3-(3,4-DIOXO-1-CYCLOHEXA-1,5-DIENYL)-PROPANOIC ACIDalpha-Amino-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid1,5-CYCLOHEXADIENE-1-ALANINE, 3,4-DIOXO-.ALPHA.-AMINO-3,4-DIOXO-1,5-CYCLOHEXADIENE-1-PROPANOIC ACID1,5-CYCLOHEXADIENE-1-PROPANOIC ACID, .ALPHA.-AMINO-3,4-DIOXO-RefChem:199437DOPAQUINONE, (+-)-L-dopaquinone
Show more names
Dopaquinone(RS)-dopaquinoneDopamine Impurity 64-(2-Carboxy-2-aminoethyl)-1,2-benzoquinone1,5-Cyclohexadiene-1-propanoic acid, α-amino-3,4-dioxo-
DL-dopaquinoneDopaquinone Impurity 2UNII-5P7FHT9NL7SCHEMBL1640222CHEMBL1743218DOPAQUINONE, (+/-)-DTXSID50897220FD182618
Database identifiers
- CAS
4430-97-1- PubChem CID
- 682
- DTXSID
DTXSID50897220- ChEMBL
CHEMBL1743218- UNII
- 5P7FHT9NL7
- Nikkaji
- J943.581F
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Boiling point
- 419.5 · 419.5±45.0 °C(Predicted)
- Density
- 1.426 · 1.426±0.06 g/cm3(Predicted)
- pka
- 2.18 · 2.18±0.10(Predicted)
- FDA UNII
- 5 P7FHT9NL7 · 5P7FHT9NL7
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Health EffectsChronically high levels of DOPA-quinone is associated with Parkinson's disease.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers12 total
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Guangzhou Tosun Pharmaceutical Limited+86-18124244216 +86-18124244216 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
广州市桐晖药业有限公司020-66392521-118 18922260391 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
安徽今昱生物化工产品技术研发有限公司055167162561 13295518198 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
广州市震霖医药科技有限公司020-18102736 13622807357 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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