Basic information
- CAS
18495-26-6- Standard SMILES
CCCCC#CCBr- InChIKey
KKMUDMXKHAZCFG-UHFFFAOYSA-N- Molecular formula
- C7H11Br
- Average molar mass
- 175.07 g/mol
- Monoisotopic mass
- 174.00441
Names & identifiers
- Preferred name
- 1-Bromohept-2-yne
- IUPAC
- 1-bromohept-2-yne
- English name
- 1-bromohept-2-yne
- Molecular formula
- C7H11Br
- Molecular weight
- 175.07
Names & synonyms
1-bromohept-2-yne18495-26-61-bromo-2-heptyne1-bromo-hept-2-yne2-Heptynyl BromideMFCD206211542-Heptyne, 1-bromo-NSC525137SCHEMBL3846900DTXSID90326180NSC 525137NSC-525137
Show more names
DS-004125H41927
Database identifiers
- CAS
18495-26-6- PubChem CID
- 352131
- DTXSID
DTXSID90326180- Nikkaji
- J483.740A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 93.4
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 178.72 °C · 178.72°C (estimate)
- Density
- 1.4129 · 1.4129 (rough estimate)
- refractive index
- 1.4878 · 1.4878
Chemistry & industry
Applications
Uses2-Heptynyl Bromide is an intermediate in the synthesis of 2-(2-Heptynylthio)phenol Acetate (H288500), which is an O-acetyl, S-alkyl thio ether of 2-thio phenol. It is a potent inhibitor of both COX-1 and COX-2, with IC50 values of 17 and 0.8uM for human recombinant COX-1 and COX-2 respectively. APHS exhibits 20-fold selectivity toward the inhibition of COX-2, yet it is still more potent than aspirin in the inhibition of COX-1.
Upstream & downstream products
Downstream products
Suppliers6 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
上海右肯医药科技有限公司021-37910267 15821801668 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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