Basic information
- CAS
461648-39-5- Standard SMILES
OC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2- InChIKey
VUUAKOZGGDHCRP-UHFFFAOYSA-N- Molecular formula
- C20H23NO
- Average molar mass
- 293.4 g/mol
Names & identifiers
- Preferred name
- 1-Azabicyclo[2.2.2]oct-4-yl(diphenyl)methanol
- IUPAC
- 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol
- English name
- 1-Azabicyclo[2.2.2]octane-4-Methanol, α,α-diphenyl-
- Molecular formula
- C20H23NO
- Molecular weight
- 293.4
Names & synonyms
461648-39-51-azabicyclo[2.2.2]oct-4-yl(diphenyl)methanol1-Azabicyclo(2.2.2)oct-4-yl(diphenyl)methanolRefChem:429483691-095-3diphenyl(quinuclidin-4-yl)methanol(1-Azabicyclo[2.2.2]oct-4-yl)(diphenyl)methanolMFCD032573031-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanolDiphenyl(4-quinuclidinyl)methanolUmeclidinium Impurity 101-Azabicyclo[2.2.2]octane-4-methanol, alpha,alpha-diphenyl-
Show more names
Intermediate of Wudi ammonium bromide(1-azacyclo [2.2.2] oct-4-yl) (diphenyl) methanolα,α-diphenyl-1-azabicyclo[2.2.2]octane-4-methanol(1-Azabicyclo[2.2.2]octan-4-yl)(diphenyl)methanol1-Azabicyclo[2.2.2]octane-4-Methanol, α,α-diphenyl-
Umecium bromide 10Fampridine Impurity 18Oprea1_569800SCHEMBL3984030Umeclidinium Bromide Impurity 4CHEMBL1186757VUUAKOZGGDHCRP-UHFFFAOYSA-NCS-M1579
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 180 °C · >180°C (dec.)
- Boiling point
- 440.3 · 440.3±25.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 13.34 · 13.34±0.29(Predicted)
- form
- Solid
- color
- White
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09,GHS02
- Signal word
- Danger
- Hazard statements
- 302 · H302+H332-H319-H361-H410-H228
- Precautionary statements
- 501 · P501-P261-P273-P270-P202-P240-P210-P201-P241-P271-P264-P280-P370+P378-P391-P308+P313-P337+P313-P305+P351+P338-P301+P312+P330-P304+P340+P312-P405
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09,GHS02
- Hazard statements
- H302+H332-H319-H361-H410-H228
- Precautionary statements
- P501-P261-P273-P270-P202-P240-P210-P201-P241-P271-P264-P280-P370+P378-P391-P308+P313-P337+P313-P305+P351+P338-P301+P312+P330-P304+P340+P312-P405
Chemistry & industry
Applications
Uses(1-Azabicyclo[2.2.2]oct-4-yl)(diphenyl)methanol is a reagent used in the preparation of Umeclidinium Bromide-d5 (U710002) which is considered as a potentially long-acting antimuscarinic agent.
Suppliers71 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
532 records
Compound notes
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