CAS 3415-35-8 4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione (HCID 3725575)

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Basic information

CAS: 3415-35-8
Standard SMILES: CN1CC(=O)Nc2ccccc2C1=O
InChIKey: ZVHUQIMPAVOVTR-UHFFFAOYSA-N
Molecular formula: C10H10N2O2
Average molar mass: 190.2 g/mol
Monoisotopic mass: 190.07422756

Names & identifiers

Preferred name: 4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
IUPAC: 4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
English name: 4-Methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
Molecular formula: C10H10N2O2
Molecular weight: 190.2

Names & synonyms

3,4-Dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dioneRefChem:524999898-929-73415-35-84-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione4-methyl-3,4-dihydro-1h-benzo[e][1,4]diazepine-2,5-dione4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dioneMFCD008353451H-1,4-Benzodiazepine-2,5-dione,3,4-dihydro-4-methyl-1H-1,4-BENZODIAZEPINE-2,5-DIONE, 3,4-DIHYDRO-4-METHYL-MLS001195424

Show more names

SCHEMBL5068051SCHEMBL72656904-Methyl-3,4-dihydrobenzo[e][1,4]diazepine-2,5-dioneCHEMBL1892923DTXSID70395576ZVHUQIMPAVOVTR-UHFFFAOYSA-NHMS1646O03HMS2884M05

Database identifiers

CAS: 3415-35-8
PubChem CID: 3725575
DTXSID: DTXSID70395576
ChEMBL: CHEMBL1892923
EC Number: 898-929-7

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 265

Experimental & physicochemical properties

Solubility>28.5 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 223 · 223-226 °C(Solv: ethanol (64-17-5))
Boiling point: 430.7 · 430.7±38.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
pka: 13.2 · 13.20±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses3,4-Dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione is used as a reactant in the synthetic preparation and cyclopropanation of 3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-diones.