N-Boc-hexahydro-1H-azepin-4-one - CAS 188975-88-4

Catalog:	BB014577
Product Name:	N-Boc-hexahydro-1H-azepin-4-one
CAS:	188975-88-4
Synonyms:	tert-butyl 4-oxoazepane-1-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl 4-oxoazepane-1-carboxylate
Description:	N-Boc-hexahydro-1H-azepin-4-one (CAS# 188975-88-4) is a compound useful in organic synthesis.
Molecular Weight:	213.27
Molecular Formula:	C11H19NO3
Canonical SMILES:	CC(C)(C)OC(=O)N1CCCC(=O)CC1
InChI:	InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
InChI Key:	PMLBUVZPRKXMOX-UHFFFAOYSA-N
Boiling Point:	308.2 °C at 760 mmHg
Purity:	97.0 %
Density:	1.072 g/cm³
MDL:	MFCD03788435
LogP:	1.91440

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WO-2021158829-A1	Inhibitors of ectonucleotide pyrophosphatase/phosphodiesterase 1 (enpp1) and methods of use thereof	20200204

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[108397-75-7]
2,4,6-Trimethylpyrimidine-5-carboxylic Acid
[69616-74-6]
2',4-Dihydroxy-3',4',6'-trimethoxychalcone

Piperidones

[32161-06-1]
N-Acetyl-4-piperidone
[396731-40-1]
N-Boc-3,5-dioxopiperidine
[2353568-84-8]
(S)-1-benzyl-3-methylpiperidin-4-one
[2092486-33-2]
tert-Butyl (S)-3-methyl-4-oxopiperidine-1-carboxylate
[1601475-89-1]
tert-Butyl (S)-3-methyl-5-oxopiperidine-1-carboxylate
[881386-01-2]
3,3-Dichloro-1-(4-nitrophenyl)-2-piperidinone

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	255
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.13649347
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.13649347
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9