1,4-Diazacycloheptane
Properties
- Molecular formula
- C5H12N2
- Molar mass
- 100.17 g/mol
- Exact mass
- 100.1000 Da
- Melting point
- 42 °C
- Boiling point
- 168–170 °C
- logP
- -0.43Crippen estimate
- Polar surface area
- 24.1 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H311 Toxic in contact with skin95.5% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H318 Causes serious eye damage66.9% of notifiers
Aggregated from 157 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P262, P264, P264+P265, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P361+P364, P363, P405, P501
Identifiers
CAS number
505-66-8SMILES
C1CNCCNC1InChIKey
FQUYSHZXSKYCSY-UHFFFAOYSA-NInChI
InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 1H-1,4-Diazepine, hexahydro-
- Hexahydro-1H-1,4-diazepine
- Hexahydro-1,4-diazepine
- Homopiperazine
- Trimethyleneethylenediamine
- Perhydro-1,4-diazepine
Work with 1,4-Diazacycloheptane
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
1,4,8,12-Tetraazacyclopentadecane15439-16-4100 % similar
Cyclam295-37-4100 % similar
Azetidine503-29-789 % similar
Pyrrolidine123-75-170 % similar
Piperazine110-85-067 % similar
Aziridine151-56-467 % similar
Cyclen294-90-667 % similar
Azetidine hydrochloride36520-39-567 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.