Basic information
- CAS
99822-50-1- Standard SMILES
O=C1CNCCCN1- InChIKey
DRRVROVYLJHJIV-UHFFFAOYSA-N- Molecular formula
- C5H10N2O
- Average molar mass
- 114.15 g/mol
- Monoisotopic mass
- 114.07931294
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,4-Diazepan-2-one
- IUPAC
- 1,4-diazepan-2-one
- English name
- [1,4]Diazepan-2-one
- Molecular formula
- C5H10N2O
- Molecular weight
- 114.15
Names & synonyms
1,4-diazepan-2-one99822-50-1DTXSID40540531RefChem:73198DTXCID00491318886-412-9[1,4]Diazepan-2-oneMFCD068045011,4-DIAZAPAN-2-ONE2H-1,4-DIAZEPIN-2-ONE, HEXAHYDRO-SCHEMBL88947perhydro-1,4-diazepin-2-one
Show more names
1,4-diazapen-2-one1,4-diazacycloheptan-2-onehexahydro-2H-1,4-Diazepin-2-one1,4-diazepan-2-one hydrochloride1,4-diazepan-2-one(SALTDATA: FREE)1-Piperazinecarboxylicacid,4-(3-bromopropyl)-,1,3-dimethylethylester
1,4-Diazepan-2-one, AldrichCPRZDA82250AKOS00411526514-Diazepan-2-oneSCHEMBL124259SCHEMBL597073SCHEMBL5160937SCHEMBL5858356
Database identifiers
- CAS
99822-50-1- PubChem CID
- 13428532
- DTXSID
DTXSID40540531- EC Number
- 886-412-9
Properties
Computed structural properties
- XLogP
- -0.7
- 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
- 86 · 86-88 °C(Solv: acetone (67-64-1))
- Boiling point
- 166 · 166-168 °C(Press: 2 Torr)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- pka
- 15.88 · 15.88±0.20(Predicted)
- color
- White
- InChI
- InChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
- InChIKey
- DRRVROVYLJHJIV-UHFFFAOYSA-N
- SMILES
- N1CCCNCC1=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933790090 · 2933790090
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2933790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1,4-Diazepan-2-one is used in preparation of substituted MEK inhibitors and therapeutic uses thereof.
Upstream & downstream products
Downstream products
Suppliers48 total
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州奥佰医药科技有限公司1483287082 19962651230 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Aladdin Scientific[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
Related reactions
7 records
Compound notes
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