Basic information
- CAS
34376-54-0- Standard SMILES
O=C1CCNCCN1- InChIKey
QPPLBCQXWDBQFS-UHFFFAOYSA-N- Molecular formula
- C5H10N2O
- Average molar mass
- 114.15 g/mol
- Monoisotopic mass
- 114.07931294
Names & identifiers
- Preferred name
- 1,4-Diazepan-5-one
- IUPAC
- 1,4-diazepan-5-one
- English name
- 2,3,6,7-Tetrahydro-(1H)-1,4-diazepin-5(4H)-one
- Molecular formula
- C5H10N2O
- Molecular weight
- 114.15
Names & synonyms
1,4-diazepan-5-one34376-54-0DTXSID50371954RefChem:220389DTXCID10322987672-362-3[1,4]Diazepan-5-onehomopiperazin-5-oneMFCD007668042,3,6,7-tetrahydro-(1h)-1,4-diazepin-5(4h)-one5H-1,4-DIAZEPIN-5-ONE, HEXAHYDRO-Peakdale1_000765
Show more names
1,4- diazepine -5- oneHomopiperazin-5-one, 97%1,4-DIAZEPAN-5-ONE ACETATEHomopiperazin-5-one, 5-Oxo-1,4-diazepane2,3,6,7-TETRAHYDRO-(1H)-1,4-DIAZEPIN-5-(4H)-ONE
5-homopiperazinone1,4-Diazapan-5-one[1,4]-diazepan-5-oneSCHEMBL10305SCHEMBL89391SCHEMBL596398SCHEMBL5163624SCHEMBL5856925
Database identifiers
- CAS
34376-54-0- PubChem CID
- 2737264
- DTXSID
DTXSID50371954- EC Number
- 672-362-3
- Nikkaji
- J1.197.648D
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 92.4
Physicochemical properties
- Melting point
- 65 · 65-68
- Boiling point
- 308.8 · 308.8±35.0 °C(Predicted)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 16.21 · 16.21±0.20(Predicted)
- form
- solid
- color
- White to off-white
- InChI
- InChI=1S/C5H10N2O/c8-5-1-2-6-3-4-7-5/h6H,1-4H2,(H,7,8)
- InChIKey
- QPPLBCQXWDBQFS-UHFFFAOYSA-N
- SMILES
- N1CCC(=O)NCC1
- CAS DataBase Reference
- 34376 · 34376-54-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)
Safety data
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26
- hazard_class
- HYGROSCOPIC
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers73 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
常州琬瑶生物科技有限公司051989185693 15312551983 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
Related reactions
38 records
Compound notes
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