Basic information
- CAS
60263-07-2- Standard SMILES
COC(=O)CC1(O)C=CC(=O)C=C1- InChIKey
WJZSKNRPRWCLLK-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
sedative; structure
Names & identifiers
- Preferred name
- Jacaranone
- IUPAC
- methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
- English name
- jacaranone
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
Jacaranone60263-07-2methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl esterRefChem:923871NSC251682Jacaramomemethyl 2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)acetateNSC-251682NSC-289076CHEMBL469293orb1680937
Show more names
2,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, methyl ester
SCHEMBL19624651WJZSKNRPRWCLLK-UHFFFAOYSA-DTXSID70975675KCA26307BDBM50480311MFCD17167002NSC289076TN5797
Database identifiers
- CAS
60263-07-2- PubChem CID
- 73307
- DTXSID
DTXSID70975675- ChEMBL
CHEMBL469293- Nikkaji
- J601.244B
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Melting point
- 53 · 53-54 °C
- Boiling point
- 327.1 · 327.1±42.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- pka
- 10.91 · 10.91±0.20(Predicted)
- LogP
- -0.25 · -0.250 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
DescriptionJacaranone is a cytotoxic semibenzoquinone.
UsesJacaranone (NSC 289076) is a natural product[1].
Upstream & downstream products
Downstream products
Suppliers12 total
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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