4-Hydroxy-3-methoxy-mandelic acid
Basic information
- CAS
13244-77-4- Standard SMILES
COc1cc([C@H](O)C(=O)O)ccc1O- InChIKey
CGQCWMIAEPEHNQ-QMMMGPOBSA-N- Molecular formula
- C9H10O5
- Average molar mass
- 198.17 g/mol
- Monoisotopic mass
- 198.05282342
Names & identifiers
- Preferred name
- 4-Hydroxy-3-methoxy-mandelic acid
- IUPAC
- (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Names & synonyms
4-hydroxy-3-methoxy-Mandelic acidRefChem:523814Vanilmandelic acid, L-(+)-(+)-Vanilmandelic acid13244-77-4T9EAH8NHTCUNII-T9EAH8NHTCVanilmandelic acid L-form [MI](2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid(S)-4-Hydroxy-3-methoxymandelic acidL-(+)-3-Methoxy-4-hydroxymandelic acidLopac-H-0131
Show more names
Benzeneacetic acid, alpha,4-dihydroxy-3-methoxy-, (S)-Vanillomandelic acidvanilmandelateVanillomandelate4'-Hydroxy-3'-methoxymandelic acidVanillinmandelate4-Hydroxy-3-methoxymandelatevanylmandelic acid
Database identifiers
- CAS
13244-77-4- PubChem CID
- 736172
- ChEMBL
CHEMBL1603851- UNII
- T9EAH8NHTC
- Nikkaji
- J74.180I
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Melting Point132 - 134 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Tissue LocationsAdrenal Gland
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria
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Related reactions
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Compound notes
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