Basic information
- CAS
910298-60-1- Standard SMILES
CN1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2O)CC1- InChIKey
XFRILWHQVZXWIN-UHFFFAOYSA-N- Molecular formula
- C21H22BrFN4O2
- Average molar mass
- 461.3 g/mol
- Monoisotopic mass
- 460.09102
Names & identifiers
- Preferred name
- O-Demethyl Vandetanib
- IUPAC
- 4-(4-bromo-2-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-ol
- English name
- O-DeMethyl Vandetanib
- Molecular formula
- C21H22BrFN4O2
- Molecular weight
- 461.33
Names & synonyms
O-Demethyl Vandetanib910298-60-1O-Desmethyl VandetanibO-DemethylVandetanib-d44-(4-bromo-2-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-ol4-((4-Bromo-2-fluorophenyl)amino)-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-6-olVandetanib Impurity 7PY6Z3FJG2B4-[(4-Bromo-2-fluorophenyl)amino]-7-[(1-methyl-4-piperidinyl)methoxy]-6-quinazolinolSCHEMBL13458986DTXSID507440886-Quinazolinol, 4-[(4-bromo-2-fluorophenyl)amino]-7-[(1-methyl-4-piperidinyl)methoxy]
Show more names
Vandetanib O-Desmethyl Impurity6-Quinazolinol, 4-[(4-bromo-2-fluorophenyl)amino]-7-[(1-methyl-4-piperidinyl)methoxy]-
Database identifiers
- CAS
910298-60-1- PubChem CID
- 70909613
- DTXSID
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 525
Physicochemical properties
- Melting point
- 223 · 223-225 °C
- Boiling point
- 554 · 554.0±50.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- pka
- 8.18 · 8.18±0.40(Predicted)
Chemistry & industry
Applications
UsesA metabolite of Vandetanib (V097100).
Suppliers6 total
凯试(上海)科技有限公司021-50135380 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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