Basic information
- CAS
55557-03-4- Standard SMILES
COC(=O)C(c1ccccc1)C1CCCCN1N=O- InChIKey
QGSDAATWYASQKL-UHFFFAOYSA-N- Molecular formula
- C14H18N2O3
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.13174244
Names & identifiers
- Preferred name
- N-Nitrosomethylphenidate
- IUPAC
- methyl 2-(1-nitrosopiperidin-2-yl)-2-phenylacetate
- English name
- 1-Nitroso-α-phenyl-2-piperidineacetic acid methyl ester
- Molecular formula
- C14H18N2O3
- Molecular weight
- 262.3
Names & synonyms
N-Nitrosomethylphenidatemethyl 2-(1-nitrosopiperidin-2-yl)-2-phenylacetateBRN 04890492-PIPERIDINEACETIC ACID, 1-NITROSO-alpha-PHENYL-, METHYL ESTER5-22-02-00507 (Beilstein Handbook Reference)Methyl 1-nitroso-alpha-phenyl-2-piperidineacetateRefChem:8308622Piperidineacetic acid, 1nitrosoalphaphenyl, methyl ester881-997-755557-03-4NitrosomethylphenidateNitrosophenidylate
Show more names
N-nitroso-methylphenidate9 , NMPH,1-Nitroso-α-phenyl-2-piperidineacetic acid methylMethylphenidate Impurity 6 (N-Nitroso Methylphenidate)1-Nitroso-α-phenyl-2-piperidineacetic acid methyl ester2-Piperidineacetic acid, 1-nitroso-α-phenyl-, methyl esterMethylphenidate Hydrochloride Impurity 13 (N-Nitroso Methylphenidate )
U658YS9BBYmethyl (1-nitrosopiperidin-2-yl)(phenyl)acetateMethyl 1-Nitroso-a-phenyl-2-piperidineacetate; N-NitrosomethylphenidateRitalin Impurity 2UNII-U658YS9BBYCHEMBL166019N-NITROSO-METHYLPHENIDATEDTXSID4021054
Database identifiers
- CAS
55557-03-4- PubChem CID
- 41474
- DTXSID
DTXSID4021054- ChEMBL
CHEMBL166019- UNII
- U658YS9BBY
- EC Number
- 881-997-7
- Nikkaji
- J1.076F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP3.3
Physicochemical properties
- Boiling point
- 409.5 · 409.5±18.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Sparingly), DMSO (Slightly)
- form
- Solid
- pka
- -3.86 · -3.86±0.40(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- Major Application
- pharmaceutical
- FDA UNII
- 658 YS9BBY · U658YS9BBY
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 8 · GHS08,GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummarySee NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H332-H315-H312-H351-H335-H319-H302
- Hazard Classifications
- Acute Tox. 4 OralMuta. 2
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Applications
UsesNitrosophenidylate is an N-nitroso derivative of Methylphenidate Hydrochloride(M325880), which is a controlled substance (stimulant). CNS stimulant. Four isomers of Methylphenidate are known to exist. One pair of threo isomers and one pair of erythro are distinguished, from which only d-threo-Methylphenidate exhibits the pharmacologically usually desired effects. This compound is a 4:1 mixture of rac-erythro (M325670) and rac-threo (M325671).
Suppliers14 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南京博济达医药科技有限公司18762407961 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
上海康满林生物医药有限公司68080707 15021879576 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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