Basic information
- CAS
4424-20-8- Standard SMILES
c1ccc2c(c1)CCNCC2- InChIKey
MWVMYAWMFTVYED-UHFFFAOYSA-N- Molecular formula
- C10H13N
- Average molar mass
- 147.22 g/mol
- Monoisotopic mass
- 147.10479942
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrahydro-1H-benzo(d)azepine
- IUPAC
- 2,3,4,5-tetrahydro-1H-3-benzazepine
- English name
- 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINE
- Molecular formula
- C10H13N
- Molecular weight
- 147.22
Names & synonyms
2,3,4,5-Tetrahydro-1H-benzo[d]azepine4424-20-8DTXSID803627742,3,4,5-Tetrahydro-1H-benzo(d)azepineRefChem:243885DTXCID40313823807-686-82,3,4,5-tetrahydro-1H-3-benzazepine5-AzabenzocyclohepteneMFCD04012620CHEMBL2531551H-3-BENZAZEPINE, 2,3,4,5-TETRAHYDRO-
Show more names
AKOS BB-9904BENZ-3-AZEPINE1,2,4,5-tetrahydro-3H-3-benzoazepine1,2,4,5-Tetrahydro-3H-benzo[d]azepine2,3,4,5-Tetrahydro-1H-Benzo [D] Azazene2,3,4,5-Tetrahydro-1H-benzo[d]azepine 90+%
BAS 03334745benzo[d]azepine1,2,4,5-Tetrahydro-3H-3-benzazepine; 2,3,4,5-Tetrahydro-1H-3-benzazepine; 2,3,4,5-Tetrahydro-1H-benzo[d]azepine1,2,4,5-tetrahydro-3H-3-benzazepinetetrahydro-3-benzazepineSCHEMBL175146SCHEMBL378566SCHEMBL519685
Database identifiers
- CAS
4424-20-8- PubChem CID
- 1400243
- DTXSID
DTXSID80362774- ChEMBL
CHEMBL253155- EC Number
- 807-686-8
- Nikkaji
- J1.376.544H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 108
Physicochemical properties
- Boiling point
- 110 · 110-120℃ (11 Torr)
- Density
- 0.981 · 0.981±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.565 · 1.565 (589.3 nm 20℃)
- Flash point
- 114.9 · 114.9±14.2℃
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- liquid
- pka
- 10.27 · 10.27±0.20(Predicted)
- color
- Clear, brown
- InChI
- InChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,11H,5-8H2
- InChIKey
- MWVMYAWMFTVYED-UHFFFAOYSA-N
- SMILES
- N1CCC2=CC=CC=C2CC1
- CAS DataBase Reference
- 4424 · 4424-20-8
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
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
Danger
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- hs_code
- 29339900
- risk_code
- 20/21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 23-26-36/37/39-45
- hazard_class
- IRRITANT
- Hazard statements
- H314-H318
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
Chemistry & industry
Applications
Uses5-Azabenzocycloheptene is a reactant used in the synthesis of nonretinoid retinol binding protein 4 antagonists for potential treatment of atrophic age-related macular degeneration and Stargardt disease.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海康恩博医药科技有限公司17510465506 · [email protected]
陕西科贝莱药物研发有限公司13119135307 · [email protected]
Related reactions
63 records
Compound notes
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