3-Aminoazepan-2-one

C₆H₁₂N₂OCAS 17929-90-7128.18 g/mol

Open in Covalent MOL file

Primary amine

Properties

Molecular formula: C₆H₁₂N₂O
Molar mass: 128.18 g/mol
Exact mass: 128.0950 Da
Melting point: 68–69 °C
Boiling point: 165–168 °C (at 12 Torr)
logP: 0.45Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled92.7% of notifiers
H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17929-90-7

SMILES

NC1CCCCN=C1O

InChIKey

BOWUOGIPSRVRSJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

2H-Azepin-2-one, 3-aminohexahydro-
3-Aminohexahydro-2H-azepin-2-one
α-Amino-ε-caprolactam
3-Amino-1-azacycloheptan-2-one
α-Aminocaprolactam
3-Aminoperhydro-2-azepinone
3-Amino-ε-caprolactam
DL-α-Amino-ε-caprolactam
DL-α-Aminocaprolactam
(±)-α-Amino-ε-caprolactam
(±)-α-Aminocaprolactam
3-Amino-2-oxohomopiperidine
NSC 522223
2-Oxoazepan-3-amine

Work with 3-Aminoazepan-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-2-Aminohexano-6-lactam21568-87-6Defined stereoisomer D-Alpha-amino-epsilon-caprolactam28957-33-7Defined stereoisomer 3-Aminoazepan-2-one671-42-1

Similar compounds

3-Amino-2-piperidinone1892-22-488 % similar Acetyllysine692-04-649 % similar N6-(2,2,2-Trifluoroacetyl)-L-lysine10009-20-845 % similar Nε-Formyl-L-lysine1190-48-342 % similar N-Lauroyl-L-lysine52315-75-041 % similar H-D-Lys(boc)-otbu hcl201007-86-539 % similar L-Methionylglycine14486-03-439 % similar Diaminopimelic acid583-93-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(5S)-1,5-Dimethylpiperazin-2-one1068149-94-9 (S)-(-)-3-Acetamidopyrrolidine114636-31-6 (3R)-(+)-3-Acetamidopyrrolidine131900-62-4 1-Acetylpiperazine13889-98-0 1-Aminocyclopentanecarboxamide17193-28-1 Pipecolamide19889-77-1 3,3-Dimethyl-2-piperazinone22476-74-0

Elsewhere

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