3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridinylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1)
Basic information
- CAS
10058-07-8- Standard SMILES
Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O.O=C(O)c1cccnc1- InChIKey
DOWFKBHYDXGGML-UHFFFAOYSA-N- Molecular formula
- C21H23N7O4
- Average molar mass
- 437.5 g/mol
- Monoisotopic mass
- 437.18115224
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridinylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1)
- IUPAC
- 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;pyridine-3-carboxylic acid
- English name
- nicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione (1:1)
- Molecular formula
- C15H18N6O2.C6H5NO2
- Molecular weight
- 437.45182
Names & synonyms
Pimefylline nicotinate10058-07-88Y694512DADTXSID90143399Theophylline, 7-(2-((3-pyridylmethyl)amino)ethyl)-, nicotinateRefChem:1068701DTXCID6065890TeoniconPimephylline nicotinate1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;pyridine-3-carboxylic acidNICOTINIC ACID, COMPOUND WITH 3,7-DIHYDRO-1,3-DIMETHYL-7-[2-[(3-PYRIDYLMETHYL)AMINO]ETHYL]-1H-PURINE-2,6-DIONE (1:1)1,3-Dimethyl-7-(2-((pyridin-3-ylmethyl)amino)ethyl)-1H-purine-2,6(3H,7H)-dione nicotinate
Show more names
Nicotinic acid,compound with 3,7-dihydro-1,3-dimethyl-7-[2-[(3-pyridylmethyl)amino]ethyl]-1H-purine-2,6-dione(1:1)
1,3-dimethyl-7-(2-{[(pyridin-3-yl)methyl]amino}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acidNicotinic acid, compound with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1)EINECS 233-185-3ES 902UNII-8Y694512DA7-(2-(Piridil)-metilammino-etil)-teofillino nicotinato [Italian]7-(2-((3-Pyridylmethyl)amino)ethyl)theophylline nicotinate7-(beta-3'-Picolylaminoaethyl)theophyllin-nicotinat [German]
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Melting point
- 159 · 159-160°
- Boiling point
- 549.62 °C · 549.62°C (rough estimate)
- Density
- 1.3409 · 1.3409 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
- FDA UNII
- 8 Y694512DA · 8Y694512DA
- Toxicity
- 50 in · LD50 in mice (mg/kg): 2530 orally, 470 i.v. (Suter, Zutter, 1973)
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 in mice (mg/kg): 2530 orally, 470 i.v. (Suter, Zutter, 1973)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…