1-Benzoylpiperidine-4-carboxylic acid

HCID 78935

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Basic information

CAS: 5274-99-7
Standard SMILES: O=C(O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZTGMNCCDDKBPML-UHFFFAOYSA-N
Molecular formula: C13H15NO3
Average molar mass: 233.26 g/mol
Monoisotopic mass: 233.10519334

Names & identifiers

Preferred name: 1-Benzoylpiperidine-4-carboxylic acid
IUPAC: 1-benzoylpiperidine-4-carboxylic acid
English name: 1-BENZOYLPIPERIDINE-4-CARBOXYLIC ACID
Molecular formula: C13H15NO3
Molecular weight: 233.26

Names & synonyms

1-Benzoylpiperidine-4-carboxylic acidDTXSID00200725EINECS 226-099-2NSC 15149RefChem:429679DTXCID30123216226-099-25274-99-74-Piperidinecarboxylic acid, 1-benzoyl-MFCD000407471-Benzoyl-4-piperidinecarboxylic acid1-(phenylcarbonyl)piperidine-4-carboxylic acid

Show more names

TIMTEC-BB SBB0032591-(benzoyl)isonipecotic acidBenzoylpiperidinecarboxylicacid1-Benzoylpiperidine-4-carbonsSreN-Bz-4-Piperidinecarboxylic acid1-BENZOYLPIPERIDINO-4-CARBOXYLIC ACID

n-benzoylisonipecotic acidT35JDD6EKESCHEMBL1673861HMS1541L02BBL008660N-Benzoyl-4-piperidinecarboxylic acidNSC-15149BP-10260

Database identifiers

CAS: 5274-99-7
PubChem CID: 78935
DTXSID: DTXSID00200725
UNII: T35JDD6EKE
EC Number: 226-099-2
Nikkaji: J297.973J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 289

Physicochemical properties

Melting point: 144 · 144-146°C
Boiling point: 438.8 · 438.8±38.0 °C(Predicted)
Density: 1.248 · 1.248±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.45 · 4.45±0.20(Predicted)
form: solid
color: White
CAS DataBase Reference: 5274 · 5274-99-7(CAS DataBase Reference)
FDA UNII: 35 JDD6EKE · T35JDD6EKE
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313