Basic information
- CAS
38252-74-3- Standard SMILES
CCCCN(CCCC(=O)O)N=O- InChIKey
OAAQPYUFAOHUMT-UHFFFAOYSA-N- Molecular formula
- C8H16N2O3
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.11609238
Overview
N-butyl-N-(3-carboxypropyl)nitrosamine is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a monocarboxylic acid and a nitrosamine. It is functionally related to a N-butyl-N-(4-hydroxybutyl)nitrosamine.
Names & identifiers
- Preferred name
- N-butyl-N-(3-carboxypropyl)nitrosamine
- IUPAC
- 4-[butyl(nitroso)amino]butanoic acid
- English name
- butyl(3-carboxypropyl)nitrosamine
- Molecular formula
- C8H16N2O3
- Molecular weight
- 188.22
Names & synonyms
38252-74-3Butyl(3-carboxypropyl)nitrosamineBCPN4-(Butylnitrosoamino)butanoic acidN-Butyl-N-(3-carboxypropyl)nitrosamineN-NitrosobutylcarboxypropylamineN-Butyl-(3-carboxypropyl)nitrosamineButanoic acid, 4-(butylnitrosoamino)-BRN 2257968N-Nitroso-N-butyl-N-(3-carboxypropyl)amine7LE8WLT53WCHEBI:91112
Show more names
NITROSOBUTYL-3-CARBOXYPROPYLAMINEN-NITROSO-N-BUTYL-(3-CARBOXYPROPYL)AMINE4-(N-Butyl-N-nitrosamino)butyric Acid >
DTXSID80191647n-nitrosobutyl(3-carboxypropyl)amineRefChem:122299DTXCID201141384-(N-Butyl-N-nitrosamino)butyric Acid4-[butyl(nitroso)amino]butanoic acidMFCD00216865CCRIS 835
Database identifiers
- CAS
38252-74-3- PubChem CID
- 37993
- DTXSID
DTXSID80191647- ChEBI
CHEBI:91112
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 41 °C · 41 °C
- Boiling point
- 323.23 °C · 323.23°C (rough estimate)
- Density
- 1.1793 · 1.1793 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- 0 · 0-10°C
- pka
- 4.56 · 4.56±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501
- RTECS
- 8125000 · ES8125000
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- rtecs
- ES8125000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Suppliers24 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
湖北丽都新材料科技有限公司19307245857 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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