Basic information
- CAS
7546-66-9- Standard SMILES
CN1CCc2[nH]c3ccccc3c2CC1- InChIKey
WBCPONKOWIDTJM-UHFFFAOYSA-N- Molecular formula
- C13H16N2
- Average molar mass
- 200.28 g/mol
- Monoisotopic mass
- 200.13134852
Names & identifiers
- Preferred name
- Azepino(4,5-b)indole, 1,2,3,4,5,6-hexahydro-3-methyl-
- IUPAC
- 3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
- English name
- 1,2,3,4,5,6-Hexahydro-3-methylazepino[4,5-b]indole
- Molecular formula
- C13H16N2
- Molecular weight
- 200.28
Names & synonyms
3-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole7546-66-9BRN 0958568AZEPINO(4,5-b)INDOLE, 1,2,3,4,5,6-HEXAHYDRO-3-METHYL-1,2,3,4,5,6-Hexahydro-3-methylazepino(4,5-b)indole3-Methyl-1,2,3,4,5,6-hexahydroazepino(4,5-b)indoleDTXSID702263915-23-07-00376 (Beilstein Handbook Reference)RefChem:320296DTXCID701488823-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indoleSCHEMBL8260736
Show more names
DM-5061292191,2,3,4,5,6-Hexahydro-3-methylazepino[4,5-b]indoleAzepino[4,5-b]indole, 1,2,3,4,5,6-hexahydro-3-methyl-
DM506AKOS027421043F954913-methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole
Database identifiers
- CAS
7546-66-9- PubChem CID
- 24183
- DTXSID
DTXSID70226391- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 19 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 163 · 163-165 °C
- Boiling point
- 353 · 353.0±32.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 17.72 · 17.72±0.20(Predicted)
- Appearance
- brown solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers7 total
无锡捷化医药科技有限公司0510-83588313-811 18800520310 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
盐城康迪森医药科技有限公司13812573443;18052965989 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
广州安纳医药科技有限公司020-86211473 13925088720 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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