Basic information
- CAS
30825-03-7- Standard SMILES
Cl.Cn1c(=O)c2c(nc(Cc3cccnc3)n2CCCN)n(C)c1=O- InChIKey
SMLUIXANJJUOPI-UHFFFAOYSA-N- Molecular formula
- C16H21ClN6O2
- Average molar mass
- 364.8 g/mol
- Monoisotopic mass
- 364.1414516
Names & identifiers
- Preferred name
- Theophylline, 7-(3-aminopropyl)-8-(3-pyridylmethyl)-, monohydrochloride
- IUPAC
- 7-(3-aminopropyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione;hydrochloride
- English name
- 7-(3-aminopropyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione hydrochloride
- Molecular formula
- C16H21ClN6O2
- Molecular weight
- 0
Names & synonyms
NV 1530825-03-7Theophylline, 7-(3-aminopropyl)-8-(3-pyridylmethyl)-, monohydrochloride7-(3-Aminopropyl)-8-(3-pyridylmethyl)theophylline hydrochlorideDTXSID90184823Chlorhydrate d'(amino-3'' n-propyl)-7 (pyridyl-3' methyl)-8 theophylline [French]Chlorhydrate d'(amino-3'' n-propyl)-7 (pyridyl-3' methyl)-8 theophyllineRefChem:384431DTXCID301073147-(3-aminopropyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione hydrochloride7-(3-Aminopropyl)-1,3-dimethyl-8-[(pyridin-3-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)
Database identifiers
- CAS
30825-03-7- PubChem CID
- 207804
- DTXSID
DTXSID90184823
Properties
Computed structural properties
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 48mg/kg
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
- Toxicity
- LD50 intravenous in mouse: 48mg/kg
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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