4-Oxo-4-(piperidin-1-yl)butanoic acid

HCID 792860

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Basic information

CAS: 4672-17-7
Standard SMILES: O=C(O)CCC(=O)N1CCCCC1
InChIKey: SMBUFGWVLVTFDO-UHFFFAOYSA-N
Molecular formula: C9H15NO3
Average molar mass: 185.22 g/mol
Monoisotopic mass: 185.10519334

Names & identifiers

Preferred name: 4-Oxo-4-(piperidin-1-yl)butanoic acid
IUPAC: 4-oxo-4-piperidin-1-ylbutanoic acid
English name: 4-Oxo-4-piperidin-1-yl-butyric acid
Molecular formula: C9H15NO3
Molecular weight: 185.22

Names & synonyms

4672-17-74-oxo-4-(piperidin-1-yl)butanoic acidDTXSID20355165RefChem:295249DTXCID903062254-Oxo-4-piperidin-1-yl-butyric acid4-oxo-4-piperidin-1-ylbutanoic acidMFCD00517730g-Oxo-1-piperidinebutanoic acid4-oxo-4-(1-piperidyl)butanoic Acid4-oxo-4-piperidylbutanoic acidCambridge id 5105849

Show more names

4-OXO-4-PIPERIDIN-1-YL-BUTYRIC ACID >98%

Oprea1_201772Oprea1_653197SCHEMBL1129113SCHEMBL1380858N,N-pentamethylenesuccinamic acid4-keto-4-piperidino-butyric acidSMBUFGWVLVTFDO-UHFFFAOYSA-NHMS1577B01

Database identifiers

CAS: 4672-17-7
PubChem CID: 792860
DTXSID: DTXSID20355165
Nikkaji: J1.640.441A

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 94 · 94-97°C
Boiling point: 390.2 · 390.2±25.0 °C(Predicted)
Density: 1.184 · 1.184±0.06 g/cm3(Predicted)
pka: 5.02 · 5.02±0.17(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312