2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

HCID 223771

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Basic information

CAS: 5755-07-7
Standard SMILES: O=C1CCNc2ccccc2N1
InChIKey: XTDMZEZDXXJVMK-UHFFFAOYSA-N
Molecular formula: C9H10N2O
Average molar mass: 162.19 g/mol
Monoisotopic mass: 162.07931294

Names & identifiers

Preferred name: 2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
IUPAC: 1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
English name: 1,3,4,5-Tetrahydro-2H-1,5-benzodiazepin-2-one
Molecular formula: C9H10N2O
Molecular weight: 162.19

Names & synonyms

2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-oneRefChem:441674664-216-21,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one5755-07-74,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one1,3,4,5-Tetrahydro-benzo[b][1,4]diazepin-2-one1,2,3,5-tetrahydro-1,5-benzodiazepin-4-oneMFCD00612448NSC 117072H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-1,3,4,5-Tetrahydrobenzo[b][1,4]diazepin-2-one

Show more names

2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one - [T28673]

Oprea1_4274581,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-oneCHEMBL3814945DTXSID20279211STK866161PD120561SY0791832,3,4,5-Tetrahydro-1H-1,5-benzodiazepin-2-one;2-Oxo-3H-1,2,4,5-tetrahydro-1,5-benzodiazepine

Database identifiers

CAS: 5755-07-7
PubChem CID: 223771
DTXSID: DTXSID20279211
ChEMBL: CHEMBL3814945
EC Number: 664-216-2
Nikkaji: J721.036A

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 140.5 · 140.5-141.5 °C
Boiling point: 376.1 · 376.1±31.0 °C(Predicted)
Density: 1.137 · 1.137±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 14.8 · 14.80±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H412
Precautionary statements: 261 · P261-P273-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.