Basic information
- CAS
5852-06-2- Standard SMILES
Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12- InChIKey
YFGDSAVPKKKVDY-UHFFFAOYSA-N- Molecular formula
- C13H12O5
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.06847348
Names & identifiers
- Preferred name
- 3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acid
- IUPAC
- 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoic acid
- English name
- 3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acid
- Molecular formula
- C13H12O5
- Molecular weight
- 248.23
Names & synonyms
5852-06-23-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acidDTXSID10415489RefChem:275021DTXCID403663393-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoic acidMLS000111370SMR0001072943-(7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)propanoic acidMFCD02331355Oprea1_161573
Show more names
2H-1-Benzopyran-3-propanoic acid, 7-hydroxy-4-methyl-2-oxo-
Oprea1_225568SCHEMBL7023152CHEMBL1350196BDBM51601cid_5310805HMS2417I21CCG-19475SBB027392
Database identifiers
- CAS
5852-06-2- PubChem CID
- 5310805
- DTXSID
DTXSID10415489- ChEMBL
CHEMBL1350196- Nikkaji
- J671.197I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers6 total
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
TYGER[email protected]
ASINEX-REAG[email protected]
MATRIX[email protected]
FULCRUM—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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