Basic information
- CAS
19410-53-8- Standard SMILES
Cn1c(=O)c2[nH]c(N)nc2n(C)c1=O- InChIKey
ZZESAIGPDOBLKZ-UHFFFAOYSA-N- Molecular formula
- C7H9N5O2
- Average molar mass
- 195.18 g/mol
- Monoisotopic mass
- 195.07562455
Names & identifiers
- Preferred name
- 8-Aminotheophylline
- IUPAC
- 8-amino-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 8-amino-3,7-dihydro-1,3-dimethyl-
- Molecular formula
- C7H9N5O2
- Molecular weight
- 195.18
Names & synonyms
8-Aminotheophylline8-amino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneRefChem:5475978-imino-1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione987-350-619410-53-8Theophylline, 8-amino-8-Aminoteofiliny8-Amino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-amino-3,7-dihydro-1,3-dimethyl-8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
Show more names
8-amino-1,3-dimethyl-7H-purine-2,6-dione1H-Purine-2,6-dione, 8-amino-3,9-dihydro-1,3-dimethyl-
8-Aminoteofiliny [Polish]1rs2Oprea1_298061Oprea1_442990Oprea1_659892CHEMBL298737SCHEMBL1400610DTXSID20173028
Database identifiers
- CAS
19410-53-8- PubChem CID
- 95034
- DTXSID
DTXSID20173028- ChEMBL
CHEMBL298737- EC Number
- 987-350-6
- Nikkaji
- J938.915F
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 493.2 · 493.2±55.0 °C(Predicted)
- Density
- 1.559 · 1.559±0.06 g/cm3(Predicted)
- pka
- 9.77 · 9.77±0.70(Predicted)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+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%)
Chemistry & industry
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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