Pseudopelletierine - CAS 552-70-5

Name: Pseudopelletierine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028972
Product Name:	Pseudopelletierine
CAS:	552-70-5
Synonyms:	9-methyl-9-azabicyclo[3.3.1]nonan-3-one

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Computed Properties

IUPAC Name:	9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Description:	It was found in the root bark of Punica granatum L., Punicaceae. Used as a enzyme substrate.
Molecular Weight:	153.22
Molecular Formula:	C9H15NO
Canonical SMILES:	CN1C2CCCC1CC(=O)C2
InChI:	InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
InChI Key:	RHWSKVCZXBAWLZ-UHFFFAOYSA-N
Boiling Point:	246.7 °C at 760 mmHg
Melting Point:	62 - 64 °C
Purity:	95%
Density:	1.033 g/cm³
Solubility:	Water : Soluble
Appearance:	Powder
MDL:	MFCD00078161
LogP:	1.14010

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[59855-96-8]C6H7NO3S
2-(Methoxymethyl)thiazole-5-carboxylic Acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021021979-A2	Hdac6 inhibitors and uses thereof	20190730
CN-109336891-B	5- (furan-2' -carbonyl) -2, 3-dihydro-1H-pyrrolizine-7-carboxylic acid and derivatives thereof	20181123
US-10590076-B2	Hepatitis B capsid assembly modulators	20180611
US-10501483-B2	Enamines and diastereo-selective reduction of enamines	20171024
US-2019119304-A1	Enamines and diastereo-selective reduction of enamines	20171024

PMID	Publication Date	Title	Journal
22539412	20120601	13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides	Magnetic resonance in chemistry : MRC
19715547	20100301	Association constants of pyridine and piperidine alkaloids to amyloid beta peptide determined by electrochemical impedance spectroscopy	Current Alzheimer research
17582056	20070701	Dolasetron overdose resulting in prolonged QTc interval and severe hypotension: a case report and literature review	Emergency medicine journal : EMJ
9257083	19970801	Dolasetron. A review of its pharmacology and therapeutic potential in the management of nausea and vomiting induced by chemotherapy, radiotherapy or surgery	Drugs

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	153.115364102
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	153.115364102
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7