Basic information
- CAS
15987-50-5- Standard SMILES
O=C1Cc2ccccc2CCN1- InChIKey
GYIYVTGAOWHWRI-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Names & identifiers
- Preferred name
- 2H-3-Benzazepin-2-one, 1,3,4,5-tetrahydro-
- IUPAC
- 1,2,3,5-tetrahydro-3-benzazepin-4-one
- English name
- 4,5-Dihydro-1H-benzo[d]azepin-2(3H)-one
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
1,3,4,5-Tetrahydro-2H-3-benzazepin-2-one2H-3-Benzazepin-2-one, 1,3,4,5-tetrahydro-2-Oxo-1,2,4,5-tetrahydro-3(3H)-benzazepineDTXSID00166756RefChem:268414DTXCID308924715987-50-54,5-dihydro-1h-benzo[d]azepin-2(3h)-one1,2,3,5-tetrahydro-3-benzazepin-4-oneMFCD004561341,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one1,3,4,5-TETRAHYDROBENZO[D]AZEPIN-2-ONE
Show more names
1,3,4,5-tetrahydro-2h-3-benzazepin-2-on
2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPIN-2-ONESCHEMBL519697SCHEMBL519698SCHEMBL1708033SCHEMBL2061125SCHEMBL29051757WLZ5156GYIYVTGAOWHWRI-UHFFFAOYSA-N
Database identifiers
- CAS
15987-50-5- PubChem CID
- 204232
- DTXSID
DTXSID00166756- Nikkaji
- J613.113A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 158 · 158-160℃
- Boiling point
- 377.3 · 377.3±31.0 °C(Predicted)
- Density
- 1.1 · 1.100
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 16.04 · 16.04±0.20(Predicted)
- Appearance
- Off-white to light brown Solid
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-P302+P352-P305+P351+P338
- Toxicity
- 50 · mouse,LD50,intraperitoneal,600mg/kg (600mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS,Indian Journal of Chemistry. Vol. 13, Pg. 893, 1975.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LD50,intraperitoneal,600mg/kg (600mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS,Indian Journal of Chemistry. Vol. 13, Pg. 893, 1975.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,3,4,5-Tetrahydro-2H-3-benzazepin-2-one is used as a reagent in the synthesis of alkylated benzo[d]azepin-2-ones which can be used as potentially selective 5-HT2C agonists.
Upstream & downstream products
Downstream products
Suppliers28 total
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
浙江泽天精细化工有限公司18957127338 · [email protected]
南京精瑞久安生物技术有限公司025-58196018 800028039 · [email protected]
杭州迈世腾药物科技有限公司0571-82896630 18969958410 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.
Related reactions
6 records
Compound notes
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