2(3H)-Benzoxazolone, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]- supplier

Name
7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-benzooxazol-2-one
EINECS
CAS No. 350992-10-8
Article Data4
CAS DataBase
Density 1.247 g/cm³
Solubility
Melting Point
Formula C₂₄H₂₃N₃O₂
Boiling Point
Molecular Weight 385.466
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-benzooxazol-2-one;Bifeprunox;Bifeprunoxum [INN-Latin];Bifeprunox [INN];7-(4-(Biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3H)-one;7-[4-[(3-Phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one;
PSA 52.48000
LogP 4.11320

2(3H)-Benzoxazolone, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]- Specification

The 2(3H)-Benzoxazolone, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]-, with the CAS registry number 350992-10-8, is also known as Bifeprunox. This chemical's molecular formula is C₂₄H₂₃N₃O₂ and molecular weight is 385.46. What's more, its systematic name is 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one. Its classification codes are: (1)Acute schizophrenia; (2)Antipsychotic. This chemical is a novel atypical antipsychotic agent.

Physical properties of 2(3H)-Benzoxazolone, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]- are: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.98; (5)ACD/BCF (pH 5.5): 199.58; (6)ACD/BCF (pH 7.4): 618.05; (7)ACD/KOC (pH 5.5): 1104.42; (8)ACD/KOC (pH 7.4): 3420.18; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 36.02 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 111.81 cm³; (15)Molar Volume: 309 cm³; (16)Polarizability: 44.32×10^-24cm³; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.247 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CCN1CC2=CC=CC(=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5
(2)InChI: InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
(3)InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N

Product Name

7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-benzooxazol-2-one

2(3H)-Benzoxazolone, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]- Specification

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