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Basic information
- CAS
519-32-4- Standard SMILES
Cn1c(=O)c2ncn(C)c2n(C)c1=O- InChIKey
LPHGQDQBBGAPDZ-UHFFFAOYSA-N- Molecular formula
- C8H10N4O2
- Average molar mass
- 194.19 g/mol
- Monoisotopic mass
- 194.08037557
Names & identifiers
- Preferred name
- Isocaffeine
- IUPAC
- 1,3,9-trimethylpurine-2,6-dione
- English name
- ISOCAFFEINE
- Molecular formula
- C8H10N4O2
- Molecular weight
- 194.19
Names & synonyms
Isocaffeine519-32-41,3,9-Trimethylxanthine1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione1,3,9-trimethylpurine-2,6-dione3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dioneN4HG7T2QGW1H-Purine-2,6-dione, 3,9-dihydro-1,3,9-trimethyl-EINECS 208-267-7NSC 28332NSC-283329-METHYLTHEOPHYLLINE
Show more names
Caffeine EP Impurity CCAFFEINE IMP CISOCAFFEINE USP/EP/BP1,3,9- TrimethyllxanthineCaffeine IMpurity C (Isocaffeine)2,6-DIHYDROXY-1,3,9-TRIMETHYLPURINE
DTXSID70199859CAFFEINE IMPURITY C [EP IMPURITY]CAFFEINE MONOHYDRATE IMPURITY C [EP IMPURITY]CAFFEINE IMPURITY C (EP IMPURITY)CAFFEINE MONOHYDRATE IMPURITY C (EP IMPURITY)Isocaffeine (8CI)RefChem:791683DTXCID80122350
Database identifiers
- CAS
519-32-4- PubChem CID
- 1326
- DTXSID
DTXSID70199859- ChEMBL
CHEMBL74063- UNII
- N4HG7T2QGW
- EC Number
- 208-267-7
- Nikkaji
- J11.588F
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 288 · 288-290°C (dec.)
- Boiling point
- 416.8 · 416.8±37.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- Room temp
- solubility
- 2 O: · H2O: >20mg/mL
- form
- solid
- pka
- 0.74 · 0.74±0.70(Predicted)
- color
- White to Off-White
- BRN
- 196140 · 196140
- Major Application
- (Pharmaceutical small molecule)
- FDA UNII
- 4 HG7T2QGW · N4HG7T2QGW
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
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
- F
- 10-23
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesIsocaffeine is an impurity of Caffeine (C080100), a xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor.
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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