Basic information
- CAS
4004-94-8- Standard SMILES
c1ccc(N2CCN(CCc3nn[nH]n3)CC2)cc1- InChIKey
XTTHMUYLNLEJRS-UHFFFAOYSA-N- Molecular formula
- C13H18N6
- Average molar mass
- 258.32 g/mol
- Monoisotopic mass
- 258.1592946
Overview
Zolertine is a small molecule drug. Zolertine has a monoisotopic molecular weight of 258.16 Da.
Names & identifiers
- Preferred name
- Zolertine
- IUPAC
- 1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine
- English name
- Zolertine
- Molecular formula
- C13H18N6
- Molecular weight
- 258.32
Names & synonyms
ZolertineZolertinaZolertinum4004-94-8EMD433OT6A1-Phenyl-4-(2-(1H-tetrazol-5-yl)ethyl)piperazineRefChem:1962211-phenyl-4-(2-(5-tetrazolyl)ethyl)piperazineZolertine [INN]1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazinePiperazine, 1-phenyl-4-(2-(1H-tetrazol-5-yl)ethyl)-Zolertinum [INN-Latin]
Show more names
Piperazine, 1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]-1-phenyl-4-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]piperazine
Zolertina [INN-Spanish]UNII-EMD433OT6ASCHEMBL613371orb2815540CHEMBL2111068SCHEMBL29609163DTXSID70863301XTTHMUYLNLEJRS-UHFFFAOYSA-N
Database identifiers
- CAS
4004-94-8- PubChem CID
- 23669
- DTXSID
DTXSID70863301- ChEMBL
CHEMBL2111068- UNII
- EMD433OT6A
- Nikkaji
- J8.288K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 200 · 200-203 °C
- Boiling point
- 470.6 · 470.6±55.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- pka
- 4.93 · 4.93±0.10(Predicted)
- FDA UNII
- 433 OT6A · EMD433OT6A
Chemistry & industry
Applications
UsesAnti-adrenergic; vasodilator .
Upstream & downstream products
Upstream raw materials
Suppliers2 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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