N-Benzylnortropinone - CAS 28957-72-4

Catalog:	BB020028
Product Name:	N-Benzylnortropinone
CAS:	28957-72-4
Synonyms:	8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-one; 8-benzyl-8-azabicyclo[3.2.1]octan-3-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	8-benzyl-8-azabicyclo[3.2.1]octan-3-one
Description:	An intermediate for the preparation of β-Cocaine, opioid receptor antagonists, and CCR-5 receptor antagonists.
Molecular Weight:	215.29
Molecular Formula:	C14H17NO
Canonical SMILES:	C1CC2CC(=O)CC1N2CC3=CC=CC=C3
InChI:	InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChI Key:	RSUHKGOVXMXCND-UHFFFAOYSA-N
Boiling Point:	342.9 °C at 760 mmHg
Density:	1.14 g/cm³
Appearance:	Yellow to yellow red liquid
MDL:	MFCD00151640
LogP:	2.32040

Publication Number	Title	Priority Date
WO-2021073439-A1	Pyrazine derivative for inhibiting shp2 activity	20191014
CN-210357157-U	A retort for production of N benzyl tropine hydrochloric acid	20190701
WO-2020022323-A1	Heterobicyclic compounds for inhibiting the activity of shp2	20180724
TW-202019921-A	Heterobicyclic compounds for inhibiting SHP2 activity	20180724
AU-2019309987-A1	Heterobicyclic compounds for inhibiting the activity of shp2	20180724

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid
[438616-66-1]
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide

GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.131014166
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	215.131014166
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8