Azepane

C₆H₁₃NCAS 111-49-999.18 g/mol

Open in Covalent MOL file

Secondary amine

Properties

Molecular formula: C₆H₁₃N
Molar mass: 99.18 g/mol
Exact mass: 99.1048 Da
Density: 0.8643 g/mL (at 22 °C)
Melting point: −37 °C
Boiling point: 138 °C
pKa: 11.07 (conjugate acid, 25 °C)
Flash point: 37.2 °C
logP: 1.15Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor36.5% of notifiers
H226 Flammable liquid and vapor63.5% of notifiers
H300 Fatal if swallowed23.6% of notifiers
H302 Harmful if swallowed69.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage73.6% of notifiers
H331 Toxic if inhaled33.7% of notifiers

Aggregated from 178 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

111-49-9

SMILES

C1CCCNCC1

InChIKey

ZSIQJIWKELUFRJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2

Weigh it out

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

Names and synonyms

12 names

1H-Azepine, hexahydro-
Hexamethylenimine
Hexahydro-1H-azepine
Azacycloheptane
Homopiperidine
Perhydroazepine
Hexahydroazepine
G 0 (Amine)
1-Azacycloheptane
G 0
Azepan
NSC 16236

Work with Azepane

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Piperidine110-89-4100 % similar Azocane1121-92-2100 % similar Pyrrolidine123-75-189 % similar Piperidinium chloride6091-44-775 % similar Azetidine503-29-770 % similar 1,4,8,12-Tetraazacyclopentadecane15439-16-464 % similar Cyclam295-37-464 % similar 1,4-Diazacycloheptane505-66-864 % similar

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

Same formula

Cyclohexylamine108-91-8 2-Methylpiperidine109-05-7 N-Ethyl-2-methylallylamine18328-90-0 (S)-(+)-2-Methylpiperidine3197-42-0 2,2-Dimethylpyrrolidine35018-15-6 3-Methylpiperidine626-56-2 4-Methylpiperidine626-58-4 N-Methylpiperidine626-67-5

Elsewhere

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