Basic information
- CAS
5634-34-4- Standard SMILES
CC(C)(N)CO.Cn1c(=O)c2[nH]cnc2n(C)c1=O- InChIKey
SEIRRUDMPNNSCY-UHFFFAOYSA-N- Molecular formula
- C7H8N4O2.C4H11NO
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.14878949
Overview
structure
Names & identifiers
- Preferred name
- Ambuphylline
- IUPAC
- 2-amino-2-methylpropan-1-ol;1,3-dimethyl-7H-purine-2,6-dione
- English name
- AMBUPHYLLINE
- Molecular formula
- C11H18N5O3
- Molecular weight
- 268.29232
Names & synonyms
AMBUPHYLLINEBufylline5634-34-4ButaphyllamineTheophylline aminoisobutanolVOU5V0B772DTXSID60204880RefChem:111881DTXCID90127371theophylline cpd with 2-amino-2-methyl-1-propanol1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 2-amino-2-methylpropan-1-ol227-077-5
Show more names
BusyllineTHEOPHYLLINE (AMBUPHYLLINE)Theophylline-?aminoisobutanolTHEOPHYLLINE-2-AMINOISOBUTANOL1,3-Dimethyl-7H-purine-2,6-dione 2-amin2-amino-2-methylpropan-1-ol,1,3-dimethyl-7H-purine-2,6-dione1,3-Dimethyl-7H-purine-2,6-dione 2-amino-2-methylpropan-1-ol3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, compound with 2-amino-2-methylpropan-1-ol (1:1)
Ambuphylline [USAN]Theophylline compound with 2-amino-2-methyl-1-propanol (1:1)2-amino-2-methylpropan-1-ol;1,3-dimethyl-7H-purine-2,6-dioneAmbuphylline (USAN)ButhoidEINECS 227-077-5UNII-VOU5V0B772Bufylline (BAN)
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 254 · 254-256°
- FDA UNII
- 5 V0B772 · VOU5V0B772
- ATC code
- 3 DA10 · R03DA10
- Toxicity
- 50 i.v · LD50 i.v. in rabbits: 163 mg/kg; orally in mice: 600 mg/kg, (Thompson, Warren)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compound with 2-amino-2-methyl-1-propanol (1:1)
Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compound with 2-amino-2-methyl-1-propanol (1:1): Environment tier I assessment
Safety data
- Toxicity
- LD50 i.v. in rabbits: 163 mg/kg; orally in mice: 600 mg/kg, (Thompson, Warren)
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Drugs used to cause dilation of the blood vessels.
Applications
UsesDiuretic; relaxant (smooth muscle).
Upstream & downstream products
Upstream raw materials
Suppliers7 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Dr. J. Pharmachem (India)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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