Piperidine, 1-methyl-4-phenyl-

HCID 202391

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Basic information

CAS: 774-52-7
Standard SMILES: CN1CCC(c2ccccc2)CC1
InChIKey: ZETXHVRPKUXQIT-UHFFFAOYSA-N
Molecular formula: C12H17N
Average molar mass: 175.27 g/mol
Monoisotopic mass: 175.13609954

Names & identifiers

Preferred name: Piperidine, 1-methyl-4-phenyl-
IUPAC: 1-methyl-4-phenylpiperidine
English name: 1-methyl-4-phenyl-piperidine
Molecular formula: C12H17N
Molecular weight: 175.27

Names & synonyms

774-52-7Piperidine, 1-methyl-4-phenyl-DTXSID90228110RefChem:1096207DTXCID101506011-Methyl-4-phenylpiperidine1-Methyl-4-phenyl-piperidinePethidine EP Impurity AMFCD00460869CHEMBL543892Pethidine impurity A CRSN-Methyl-4-phenylpiperidine

Show more names

SCHEMBL54932SCHEMBL96849AE-018/318590034-Phenyl-1-methyl-piperidineCHEMBL98417SCHEMBL1879841-Methyl-4-phenylpiperidine #SCHEMBL1443672

Database identifiers

CAS: 774-52-7
PubChem CID: 202391
DTXSID: DTXSID90228110
ChEMBL: CHEMBL543892、CHEMBL98417
Nikkaji: J472.306F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 9 °C · 9 °C
Boiling point: 122 · 122-123 °C(Press: 11 Torr)
Density: 0.964 · 0.964±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 8.97 · 8.97±0.10(Predicted)
Appearance: yellow solid
Major Application: pharmaceutical (small molecule)
InChI: 1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey: ZETXHVRPKUXQIT-UHFFFAOYSA-N
SMILES: N1(CCC(CC1)c2ccccc2)C
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesPethidine impurity A EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.