Basic information
- CAS
104310-02-3- Standard SMILES
CC1CN(C=O)c2ccccc2NC1=O- InChIKey
FKIQEBMKCDEDBS-UHFFFAOYSA-N- Molecular formula
- C11H12N2O2
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.08987763
Names & identifiers
- Preferred name
- 1H-1,5-Benzodiazepine-1-carboxaldehyde, 2,3,4,5-tetrahydro-3-methyl-4-oxo-
- IUPAC
- 3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
- English name
- 3-Methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehyde
- Molecular formula
- C11H12N2O2
- Molecular weight
- 204.23
Names & synonyms
104310-02-31H-1,5-BENZODIAZEPINE-1-CARBOXALDEHYDE, 2,3,4,5-TETRAHYDRO-3-METHYL-4-OXO-RefChem:10577423-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehydeBRN 44461163-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehydeMFCD010991572,3,4,5-Tetrahydro-3-methyl-4-oxo-1H-1,5-benzodiazepine-1-carboxaldehyde4-hydroxy-3-methyl-2,3-dihydro-1H-1,5-benzodiazepine-1-carbaldehyde3-Methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbaldehydeOprea1_730071DTXSID40908915
Show more names
EU-0018885A2208/00929883-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde4-keto-3-methyl-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carboxaldehyde
ALBB-017853SBB045899STK709178STL409104AKOS000271474AKOS016041472AKOS025253166LS-05916
Database identifiers
- CAS
104310-02-3- PubChem CID
- 59833
- DTXSID
DTXSID40908915- Nikkaji
- J721.039F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 187 · 187-189 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 425.2 · 425.2±34.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- pka
- 14.49 · 14.49±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers6 total
Fluorochem Ltd[email protected]
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
COMBI-BLOCKS[email protected]
常州欣特科化工有限公司-
MATRIX[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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