CAS No.23804-59-3,4-hydroxy-1-phenethylpiperidine-4-carbonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	23804-59-3
Name:	4-hydroxy-1-phenethylpiperidine-4-carbonitrile
Article Data:	4

Formula:	C₁₄H₁₈N₂O
Molecular Weight:	230.31
Synonyms:	Isonipecotonitrile,4-hydroxy-1-phenethyl- (7CI,8CI);
EINECS:	245-891-9
Density:	1.14 g/cm³
Melting Point:	93℃
Boiling Point:	419.1 °C at 760 mmHg
Flash Point:	207.2 °C
PSA:	47.26000
LogP:	1.51748

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Specification

The 4-Piperidinecarbonitrile,4-hydroxy-1-(2-phenylethyl)-, with the CAS registry number 23804-59-3, is also known as 4-Hydroxy-1-phenethyl-4-piperidinecarbonitrile. Its EINECS number is 245-891-9. This chemical's molecular formula is C₁₄H₁₈N₂O and molecular weight is 230.30552. Its IUPAC name is called 4-hydroxy-1-phenethylpiperidine-4-carbonitrile. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of 4-Piperidinecarbonitrile,4-hydroxy-1-(2-phenylethyl)-: (1)ACD/LogP: 0.98; (2)ACD/LogD (pH 5.5): -0.91; (3)ACD/LogD (pH 7.4): 0.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.62; (6)ACD/KOC (pH 5.5): 1.06; (7)ACD/KOC (pH 7.4): 40.28; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 67.12 cm³; (13)Molar Volume: 200.9 cm³; (14)Surface Tension: 53.5 dyne/cm; (15)Density: 1.14 g/cm³; (16)Flash Point: 207.2 °C; (17)Enthalpy of Vaporization: 70.92 kJ/mol; (18)Boiling Point: 419.1 °C at 760 mmHg; (19)Vapour Pressure: 9.01E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CCC1(C#N)O)CCC2=CC=CC=C2
(2)InChI: InChI=1S/C14H18N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-11H2
(3)InChIKey: XIUVZQCJSZGEJF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	63mg/kg (63mg/kg)		British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 433, 1961.