Basic information
- CAS
54897-63-1- Standard SMILES
CCN(CCCC(=O)O)N=O- InChIKey
KQCXYYVZPUYXDQ-UHFFFAOYSA-N- Molecular formula
- C6H12N2O3
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.08479225
Overview
4-[ethyl(nitroso)amino]butanoic acid is a straight-chain fatty acid.
Names & identifiers
- Preferred name
- 4-[Ethyl(nitroso)amino]butanoic acid
- IUPAC
- 4-[ethyl(nitroso)amino]butanoic acid
- English name
- N-Ethyl-N-(3-carboxypropyl)nitrosamine
- Molecular formula
- C6H12N2O3
- Molecular weight
- 160.17
Names & synonyms
4-[ethyl(nitroso)amino]butanoic acid4-(ethyl(nitroso)amino)butanoic acidRefChem:516069871-509-054897-63-1N-Ethyl-N-(3-carboxypropyl)nitrosamineBUTYRIC ACID, 4-(ETHYLNITROSOAMINO)-ECPNN-Nitroso-N-ethyl-4-aminobutyric AcidCCRIS 1019N-Ethyl-N-(3-carboxypropyl)nitrosoamineN-Nitros-ethyl(3-carboxypropyl)amine
Show more names
OPN3Opsin-3EncephalopsinAmisulpride Impurity 174-(Ethylnitrosoamino)butyric acidBUTYRICACID,4-(ETHYLNITROSOAMINO)-Butanoic acid, 4-(ethylnitrosoamino)-Anti-OPN3 antibody produced in rabbit
BRN 2248601N-Nitroso-N-(3-carboxypropyl)ethylamineButanoic acid, 4-(ethylnitrosoamino)-; 4-(Ethylnitrosoamino)butanoic acid; N-Ethyl-N-(3-carboxypropyl)nitrosamine; N-Ethyl-N-(3-carboxypropyl)nitrosoamine; N-Nitroso-N-ethyl-4-aminobutyric Acid; NEBASCHEMBL29445851DTXSID30203385CHEBI:231544ECA89763AKOS006277950
Database identifiers
- CAS
54897-63-1- PubChem CID
- 41224
- DTXSID
DTXSID30203385- ChEBI
CHEBI:231544- EC Number
- 871-509-0
- Nikkaji
- J77.593B
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 286.06 °C · 286.06°C (rough estimate)
- Density
- 1.2751 · 1.2751 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- -20 °C · -20°C
- pka
- 4.56 · 4.56±0.10(Predicted)
- form
- buffered aqueous solution
- biological source
- rabbit
- FDA UNII
- 9 K6TI606 · UW9K6TI606
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Warning
- Hazard statements
- 351 · H351-H302
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501
- WGK Germany
- nwg
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 10 mmol/plate · mma-sat 10 mmol/plate CNREA8 37,399,77
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, P264, P270, P280, P301+P317, P318, P330, 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- nwg
- Toxicity
- mma-sat 10 mmol/plate CNREA8 37,399,77
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H351-H302
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesN-Alkyl-N-(3-carboxypropyl)nitrosamines are known to selectively induce urinary bladder tumor in rats and mice.
Suppliers13 total
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海瀚香生物科技有限公司17754423994 · [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]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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