Vanilpyruvic acid

HCID 14124
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Basic information

CAS
1081-71-6
Standard SMILES
COc1cc(CC(=O)C(=O)O)ccc1O
InChIKey
YGQHQTMRZPHIBB-UHFFFAOYSA-N
Molecular formula
C10H10O5
Average molar mass
210.18 g/mol
Monoisotopic mass
210.05282342

Overview

Vanilpyruvic acid is a 2-oxo monocarboxylic acid that is 3,4-dihydroxyphenylpyruvic acid in which the hydroxy group at position 3 is substituted by a methoxy group. It has a role as a human urinary metabolite. It is a monomethoxybenzene, a member of phenols and a 2-oxo monocarboxylic acid. It is functionally related to a 3,4-dihydroxyphenylpyruvic acid. It is a conjugate acid of a vanilpyruvate.

Names & identifiers

Preferred name
Vanilpyruvic acid
IUPAC
3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid
English name
4-HYDROXY-3-METHOXYPHENYLPYRUVIC ACID
Molecular formula
C10H10O5
Molecular weight
210.18

Names & synonyms

Vanilpyruvic acid1081-71-64-Hydroxy-3-methoxyphenylpyruvic acid3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropanoic acid3-Methoxy-4-hydroxyphenylpyruvic acidVS94VB17BPNSC-302091DTXSID10148407HMPPARefChem:193706DTXCID70708984-HYDROXY-3-METHOXY-ALPHA-OXOBENZENEPROPANOIC ACID
Show more names
Hydroxymethoxyphenylpyruvicacid3-(4-hydroxy-3-methoxy-phenyl)-2-keto-propionic acid
634-613-5Vanylpyruvic acidMFCD00056707Hmppa cpdVanil pyruvic acidNSC 302091GUAIACYLPYRUVIC ACIDUNII-VS94VB17BP

Database identifiers

CAS
1081-71-6
PubChem CID
14124
DTXSID
DTXSID10148407
ChEBI
CHEBI:88402
UNII
VS94VB17BP
EC Number
634-613-5
Nikkaji
J208.589E

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
83.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
15

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point
161 °C · 161 °C
Boiling point
402 · 402.0±35.0 °C(Predicted)
Density
1.374 · 1.374±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C
solubility
27 mg/mL · DMSO : ≥ 27 mg/mL (128.46 mM)
pka
2.41 · 2.41±0.54(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.5%): 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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)

Safety data

hs_code
2918.99.4700
risk_code
22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,Xi
safety_code
26-36

Chemistry & industry

Applications

UsesVanilpyruvic acid is a catecholamine metabolite and precursor to vanillactic acid.

Upstream & downstream products

Downstream products

Suppliers40 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

Additional notes

DefinitionChEBI: Vanilpyruvic acid is a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid.

Related reactions

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Compound notes

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