CAS 90874-34-3 | 3-Benzylazetidine | CAS Number 90874-34-3

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90874-34-3 | 3-Benzylazetidine

CAS No: 90874-34-3 Catalog No: AG003NXY MDL No:MFCD09040525

Product Description

Catalog Number:

AG003NXY

Chemical Name:

3-Benzylazetidine

CAS Number:

90874-34-3

Molecular Formula:

C10H13N

Molecular Weight:

147.2169

MDL Number:

MFCD09040525

IUPAC Name:

3-benzylazetidine

InChI:

InChI=1S/C10H13N/c1-2-4-9(5-3-1)6-10-7-11-8-10/h1-5,10-11H,6-8H2

InChI Key:

AKUVRZKNLXYTJX-UHFFFAOYSA-N

SMILES:

N1CC(C1)Cc1ccccc1

Properties

Complexity:

112

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

147.105g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

147.221g/mol

Monoisotopic Mass:

147.105g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

12A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.	International journal of molecular sciences 20110101
Design, synthesis and pharmacological evaluation of 3-benzylazetidine-2-one-based human chymase inhibitors.	Bioorganic & medicinal chemistry 20011101