Basic information
- CAS
62498-68-4- Standard SMILES
CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O- InChIKey
KIBDQJQSZZNPGM-UHFFFAOYSA-N- Molecular formula
- C21H21FN2O5
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 400.14344994
Names & identifiers
- Preferred name
- N-Desmethyl Citalopram Oxalate
- IUPAC
- 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile;oxalic acid
- English name
- N-Desmethyl Citalopram-d4 Oxalate
- Molecular formula
- C21H21FN2O5
- Molecular weight
- 400.41
Names & synonyms
62498-68-4N-Desmethyl Citalopram Oxalate5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-, ethanedioate (1:1)Citalopram impurity 81Desmethylcitalopram oxalateLCZ5K35MCRKIBDQJQSZZNPGM-UHFFFAOYSA-NARD165678O1-(4-fluorophenyl)-1-[3-(N-methylamino)propyl]-1,3-dihydro-5-isobenzofurancarbo-nitrile, Oxalate Salt(1RS)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1, 3-dihydro-2-benzofuran-5-carbonitrile oxalate1-(4-fluorophenyl)-1-[3-(N-methylamino)propyl]-1,3-dihydro-5-isobenzofurancarbonitrile, Oxalate Salt1-[3-(Methylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate (1:1)
Show more names
N-demethylcitalopram D4 oxalateDesmethylcitalopram oxalate saltN-Desmethyl Citalopram-d4 OxalateN-Desmethyl Citalopram oxalate (Standard)
Properties
Computed structural properties
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 511
Physicochemical properties
- Melting point
- 151 · 151-152 °C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers12 total
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
曼哈格（上海）生物科技有限公司400-818 0104 18918165978 · [email protected]
成都大道三灵生物科技有限公司18108108965 18108108965 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
成都诺维尔生物医药有限公司028-85255396 18302801538 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Related reactions
2 records
Compound notes
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