Basic information
- CAS
4228-66-4- Standard SMILES
O=C(O)C(=O)Cc1ccc(O)c(O)c1- InChIKey
LQQFFJFGLSKYIR-UHFFFAOYSA-N- Molecular formula
- C9H8O5
- Average molar mass
- 196.16 g/mol
- Monoisotopic mass
- 196.03717335
Overview
3,4-dihydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
Names & identifiers
- Preferred name
- 3,4-Dihydroxyphenylpyruvic acid
- IUPAC
- 3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid
- English name
- 3,4-dihydroxyphenylpyruvic acid
- Molecular formula
- C9H8O5
- Molecular weight
- 196.16
Names & synonyms
3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid3,4-Dihydroxyphenylpyruvic acid4228-66-4DHPPACHEBI:19891DTXSID70962409RefChem:91159DTXCID901390217109170-71-0MFCD084601773,4-dihydroxy-alpha-oxobenzenepropanoic acidBenzenepropanoic acid, 3,4-dihydroxy-alpha-oxo-
Show more names
Benzenepropanoic acid, 3,4-dihydroxy-α-oxo-
Levodopa Impurity 13,4-Dihydroxyphenylacetylformic acid3-(3,4-Dihydroxyphenyl)pyruvic acid4,5-Dihydroxyphenylacetylformic acidbeta-(3,4-dihydroxylphenyl)pyruvic Acid3-(3,4-dihydroxy-phenyl)-2-oxo-propionic acidorb3179774SCHEMBL1331519
Database identifiers
- CAS
4228-66-4- PubChem CID
- 165198
- DTXSID
DTXSID70962409- ChEBI
CHEBI:19891- EC Number
- 111-187-4
- Nikkaji
- J506.232B
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 190 · 190-192℃ (decomposition)
- Boiling point
- 447.3 · 447.3±35.0 °C(Predicted)
- Density
- 1.54 · 1.540±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.42 · 2.42±0.54(Predicted)
- Appearance
- Light green to green Solid
- InChI
- InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
- InChIKey
- LQQFFJFGLSKYIR-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(CC1=CC=C(O)C(O)=C1)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers37 total
重庆欣博曜生物科技有限公司19122915778 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Advanced chemblocks inc650-6922368 650-6922368;650-6922368 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
金克隆（北京）生物技术有限公司400-910-1997 15330005590 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
上海指月生物科技有限公司13918644899 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
上海康恩博医药科技有限公司400-1388-521 17510465506 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
广州牌牌生物科技有限公司+86-13602409664 +86-17788709170 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
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上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京沃凯生物科技有限公司010-62971590 18548936886 · [email protected]
上海丸全化学科技有限公司18721745940 · [email protected]
沈阳莫德医药科技有限公司024-23982345 · [email protected]
上海锋基医药科技有限公司15555063509 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
上海锐谱医药科技有限公司15895968936 · [email protected]
卡托研究化学公司+86-020-81960175-877 4000-868-328;4000-868-328 · [email protected]
天津睿池医药科技有限公司13752243191
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Additional notes
DefinitionChEBI: A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group.
Related reactions
2 records
Compound notes
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