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Basic information
- CAS
22607-75-6- Standard SMILES
O=C1NC2CC3CC(C2)CC1C3- InChIKey
OKDJIRNQPPBDKJ-UHFFFAOYSA-N- Molecular formula
- C10H15NO
- Average molar mass
- 165.23 g/mol
- Monoisotopic mass
- 165.1153641
Names & identifiers
- Preferred name
- 4-Azatricyclo[4.3.1.13,8]undecan-5-one
- IUPAC
- 4-azatricyclo[4.3.1.13,8]undecan-5-one
- English name
- 4-Azatricyclo[4.3.1.1(3,8)]undecan-5-one
- Molecular formula
- C10H15NO
- Molecular weight
- 165.23
Names & synonyms
4-Azatricyclo[4.3.1.13,8]undecan-5-one22607-75-64-Azatricyclo(4.3.1.13,8)undecan-5-oneRefChem:97901621-924-64-Azahomoadamantan-5-one4-azatricyclo[4.3.1.1~3,8~]undecan-5-one4-AZATRICYCLO[4.3.1.1(3,8)]UNDECAN-5-ONENSC 1451645-Azatricyclo[4.3.1.13,8]undecane-4-oneBRN 0908554MFCD00154765
Show more names
4-Azaazatricyclo[4.3.1.13,8]undecan-5-one4-azatricyclo(4.3.1.1(sup3,8))undecan-5-one
4-AZATRICYCLO(4.3.1.1(sup 3,8))UNDECAN-5-ONE4-Aza-tricyclo[4.3.1.1(3,8)]undecan-5-oneNSC145164AKOS BC-0498SCHEMBL1072122SCHEMBL5729706SCHEMBL5730037DTXSID00945265
Database identifiers
- CAS
22607-75-6- PubChem CID
- 286647
- EC Number
- 621-924-6
- Nikkaji
- J689.294I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- 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
- 212
Physicochemical properties
- Melting point
- 316 · 316-318 °C(lit.)
- Boiling point
- 344 · 344.0±11.0 °C(Predicted)
- Density
- 1.103 · 1.103±0.06 g/cm3 (20 ºC 760 Torr)
- solubility
- 2.5 %, · chloroform: soluble2.5%, clear, colorless
- pka
- 15.95 · 15.95±0.20(Predicted)
- InChI
- 1S/C10H15NO/c12-10-8-2-6-1-7(3-8)5-9(4-6)11-10/h6-9H,1-5H2,(H,11,12)/t6-,7+,8-,9+
- InChIKey
- OKDJIRNQPPBDKJ-SPJNRGJMSA-N
- SMILES
- O=C1N[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3
- CAS DataBase Reference
- 22607 · 22607-75-6
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary 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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CM0732000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses4-Azatricyclo[4.3.1.1]undecan-5-one is formed during the Beckman rearrangement of adamantanone oxime. Crystal structure of 4-azatricyclo[4.3.1.1]undecan-5-one (homoazaadamantanone) has been studied.
General Description4-Azatricyclo[4.3.1.1]undecan-5-one is formed during the Beckman rearrangement of adamantanone oxime. Crystal structure of 4-azatricyclo[4.3.1.1]undecan-5-one (homoazaadamantanone) has been studied.
Upstream & downstream products
Downstream products
Suppliers25 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
重庆茂环科技有限公司13996103726 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
10 records
Compound notes
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