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Basic information
- CAS
68642-64-8- Standard SMILES
NCc1cc(=O)c(O)co1- InChIKey
AULIQBZSRZXJJU-UHFFFAOYSA-N- Molecular formula
- C6H7NO3
- Average molar mass
- 141.12 g/mol
- Monoisotopic mass
- 141.04259308
Overview
author refers to above as GABA analog; RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Kojic amine
- IUPAC
- 2-(aminomethyl)-5-hydroxypyran-4-one
- English name
- Aminokojic acid
- Molecular formula
- C6H7NO3
- Molecular weight
- 141.12
Names & synonyms
Kojic amine68642-64-82-(Aminomethyl)-5-hydroxy-4H-pyran-4-one4H-Pyran-4-one, 2-(aminomethyl)-5-hydroxy-W85QYB4TNSDTXSID50218734RefChem:151365DTXCID00141225843-153-6Aminokojicacid2-(aminomethyl)-5-hydroxypyran-4-one2-Aminomethyl-5-hydroxy-pyran-4-one
Show more names
orb1740606SCHEMBL3571439CHEMBL3246269AULIQBZSRZXJJU-UHFFFAOYSA-NTCA64264AKOS006282159DB-081027EN300-77265
Database identifiers
- CAS
68642-64-8- PubChem CID
- 3841
- DTXSID
DTXSID50218734- ChEMBL
CHEMBL3246269- UNII
- W85QYB4TNS
- EC Number
- 843-153-6
- Nikkaji
- J38.601D
Properties
Computed structural propertiesFilling in
- XLogP
- -1.2
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 336 · 336.0±42.0 °C(Predicted)
- Density
- 1.435 · 1.435±0.06 g/cm3(Predicted)
- pka
- 7.35 · 7.35±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H302-H318-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Suppliers7 total
宁波振岳医药科技有限公司19817745290 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
宁波振岳医药科技有限公司0086-19817745290; 19817745290 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
4 records
Compound notes
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