4-Benzyl-4-piperidinol

HCID 98152CAS 51135-96-7

Substructure search Find similar structures

Basic information

Standard SMILES: OC1(Cc2ccccc2)CCNCC1
InChIKey: KJZBZOFESQSBCV-UHFFFAOYSA-N
Molecular formula: C12H17NO
Average molar mass: 191.27 g/mol
Monoisotopic mass: 191.13101416

Names & identifiers

Preferred name: 4-Benzyl-4-piperidinol
IUPAC: 4-benzylpiperidin-4-ol
English name: 4-Benzyl-4-hydroxypiperidine
Molecular formula: C12H17NO
Molecular weight: 191.27

Names & synonyms

4-Benzylpiperidin-4-ol51135-96-74-Benzyl-4-hydroxypiperidine4-Benzyl-4-piperidinol4-Piperidinol, 4-benzyl-4-Piperidinol, 4-(phenylmethyl)-4-(phenylmethyl)-4-piperidinolLR6D2NEF7KEINECS 257-003-7NSC 83237NSC-83237DTXSID40199164

Show more names

SKL206TIMTEC-BB SBB0036294-benzyl-4-piperidinoPiperidin-4-ol, 4-benzyl-Piperidin-4-ol, 4-phenylmethyl-

RefChem:518471DTXCID70121655257-003-7MFCD00023147MLS000737111SMR000459179NSC832374benzyl-piperidin-4-ol

Database identifiers

CAS: 51135-96-7
PubChem CID: 98152
DTXSID: DTXSID40199164
ChEMBL: CHEMBL1409838
UNII: LR6D2NEF7K
EC Number: 257-003-7
Nikkaji: J83.612E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

Solubility>28.7 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 80 · 80-85 °C
Boiling point: 327.03 °C · 327.03°C (rough estimate)
Density: 1.0096 · 1.0096 (rough estimate)
refractive index: 1.5212 · 1.5212 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 14.94 · 14.94±0.20(Predicted)
color: Yellow to brownish
Water Solubility: Slightly soluble in water.
Sensitive: Hygroscopic
BRN: 1451803 · 1451803
CAS DataBase Reference: 51135 · 51135-96-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 D2NEF7K · LR6D2NEF7K
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
RTECS: 6836000 · TN6836000
HS Code: 29333999 · 29333999

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

Safety data

rtecs: TN6836000
hs_code: 29333999
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesIt is a building block used for the synthesis of various compounds, having therapeutic properties, such as synthesis of 4-Benzimidazolyl-piperidinylcarbonyl-piperidine analogs as histamine H3 antagonists.