Basic information
- CAS
37497-84-0- Standard SMILES
COC(=O)c1c[nH]c(=O)c2ccccc12- InChIKey
HLIJPUALSQELGB-UHFFFAOYSA-N- Molecular formula
- C11H9NO3
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.05824315
Names & identifiers
- Preferred name
- Methyl 1-Oxo-2H-Isoquinoline-4-Carboxylate
- IUPAC
- methyl 1-oxo-2H-isoquinoline-4-carboxylate
- English name
- METHYL 1-OXO-1,2-DIHYDRO-4-ISOQUINOLINECARBOXYLATE
- Molecular formula
- C11H9NO3
- Molecular weight
- 203.19
Names & synonyms
methyl 1-oxo-2H-isoquinoline-4-carboxylateRefChem:108925337497-84-0methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylatemethyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate1-Hydroxy-isoquinoline-4-carboxylic acid methyl ester1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl esterMFCD001403524-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl estermethyl 1-hydroxyisoquinoline-4-carboxylateBionet2_001438Oprea1_107315
Show more names
Methyl1-oxo-1,2-dihydroisoquinoline-4-carboxylatemethyl 1,2-dihydro-1-oxoisoquinoline-4-carboxylate1-oxo-2H-isoquinoline-4-carboxylic acid methyl estermethyl 1-oxo-2H-isoquinoline-4-carboxylate - [AC79918]1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acidmethylester
Oprea1_455272Oprea1_873339MLS000703168SCHEMBL926243CHEMBL1697952SCHEMBL12790131DTXSID10348869HLIJPUALSQELGB-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 322
Physicochemical properties
- Melting point
- 259 · 259-261°C
- Boiling point
- 439.7 · 439.7±45.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.46 · 12.46±0.40(Predicted)
- HazardClass
- IRRITANT
- HS Code
- 2933499090 · 2933499090
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
- hs_code
- 2933499090
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers17 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
南通敏言生物医药科技有限公司0513-85921823 18662920231 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海安米克化学品有限公司微信：17321281695 18019252918
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
上海智乾生物科技有限公司[email protected]
濮阳市安瑞达新材料研发有限公司18367380348 13305832579 · [email protected]
Related reactions
9 records
Compound notes
Loading…