1-Nitroso-3-piperidinol
Basic information
- CAS
55556-85-9- Standard SMILES
O=NN1CCCC(O)C1- InChIKey
QCVPQZJTIBYSOX-UHFFFAOYSA-N- Molecular formula
- C5H10N2O2
- Average molar mass
- 130.15 g/mol
- Monoisotopic mass
- 130.07422757
Names & identifiers
- Preferred name
- 1-Nitroso-3-piperidinol
- IUPAC
- 1-nitrosopiperidin-3-ol
- English name
- N-nitroso-3-hydroxypiperidine
- Molecular formula
- C5H10N2O2
- Molecular weight
- 130.15
Names & synonyms
N-Nitroso-3-hydroxypiperidine55556-85-91-Nitroso-3-piperidinol3-Piperidinol, 1-nitroso-ES3E2CT7YZDTXSID70875580RefChem:163958NN-3-PDTXCID8010137011-nitrosopiperidin-3-olNitroso-3-piperidinol3-PIPERIDINOL, N-NITROSO-
Show more names
3-Hydroxy-N-nitrosopiperidineQ: What is 3-Hydroxy-N-nitrosopiperidine Q: What is the CAS Number of 3-Hydroxy-N-nitrosopiperidine
BRN 15252523-Hydroxy-N-nitrosopiperidine1-Nitroso-3-piperidinol #3-hydroxy-nitroso-piperidine5-21-01-00050 (Beilstein Handbook Reference)CHEMBL165847QCVPQZJTIBYSOX-UHFFFAOYSA-NMFCD01699404
Database identifiers
- CAS
55556-85-9- PubChem CID
- 41466
- DTXSID
DTXSID70875580- ChEMBL
CHEMBL165847- UNII
- ES3E2CT7YZ
- EC Number
- 877-100-3
- Nikkaji
- J4.469E
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP-0.47
Vapor Pressure0.000225 [mmHg]
Physicochemical properties
- Boiling point
- 240.83 °C · 240.83°C (rough estimate)
- Density
- 1.2268 · 1.2268 (rough estimate)
- refractive index
- 1.4954 · 1.4954 (estimate)
- solubility
- soluble in Dichloromethane; Methanol
- form
- Oil
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Toxicity
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee NITROSAMINES.
Safety data
- Toxicity
- mma-sat 1 mmol/plate MUREAV 56,131,77
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses(S)-1-Nitrosopiperidin-3-ol is an intermediate in synthesizing Ibrutinib-d4 (I124971), a labelled analogue of Ibrutinib (I124970). Ibrutinib is a highly selective Bruton’s tyrosine kinase (Btk) irreversible inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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