CAS 21392-45-0 (7-Hydroxy-2-oxo-2H-1-benzopyran-4-yl)acetic acid (HCID 5338490)

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Basic information

CAS: 21392-45-0
Standard SMILES: O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Molecular formula: C11H8O5
Average molar mass: 220.18 g/mol
Monoisotopic mass: 220.03717336

Names & identifiers

Preferred name: (7-Hydroxy-2-oxo-2H-1-benzopyran-4-yl)acetic acid
IUPAC: (7-Hydroxy-2-oxo-2H-1-benzopyran-4-yl)acetic acid
English name: 7-Hydroxycoumarin-4-acetic acid
Molecular formula: C11H8O5
Molecular weight: 220.18

Names & synonyms

NSC 65625NSC 642907one-4-acetic acidUMBELLIFERONE-4-ACETIC ACIDB-UMBELLIFERONE ACETIC ACID4-(CARBOXYMETHYL)UMBELLIFERONE7-Hydroxycoumarin-4-acetic acid7-HYDROXYCOUMARINYL-4-ACETIC ACID7-HYDROXY-4-COUMARINYLACETIC ACID4- Acotic acid -7- hydroxy coumarin

Database identifiers

CAS: 21392-45-0、6950-82-9
PubChem CID: 5338490
DTXSID: DTXSID50943938
ChEMBL: CHEMBL12253
EC Number: 626-152-3
Nikkaji: J485.931F

Properties

Physicochemical properties

Melting point: 212 °C · 212 °C (dec.) (lit.)
Boiling point: 523.5 · 523.5±50.0 °C(Predicted)
Density: 1.511 · 1.511±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMF: soluble
form: Crystalline Powder
pka: 4.24 · 4.24±0.10(Predicted)
color: Off-white to pale yellow
λmax: 326 nm · 326nm(MeOH)(lit.)
BRN: 204777 · 204777
InChI: InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC(O)=CC=C2C(CC(O)=O)=C1
CAS DataBase Reference: 6950 · 6950-82-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements

Safety & regulation

Safety data

F: 8
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29322985
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesFluorogenic substrate

Uses7-Hydroxycoumarinyl-4-acetic acid was used in the synthesis of novel and specific enzyme substrates for Maroteaux-Lamy (MPS VI) and Morquio A (MPS IVA) diseases. It was also employed as ionic liquid matrice for MALDI-TOF MS of proteins, peptides and carbohydrates.

Uses7-Hydroxycoumarin-4-acetic acid is a fluorescence label but can also be used as pH-indicator.