Basic information
- CAS
22607-75-6- Standard SMILES
O=C1NC2CC3CC1C[C@H](C3)C2- InChIKey
OKDJIRNQPPBDKJ-JUGFDQIVSA-N- Molecular formula
- C10H15NO
- Average molar mass
- 165.23 g/mol
- Monoisotopic mass
- 165.1153641
Names & identifiers
- Preferred name
- 4-AZATRICYCLO(4.3.1.1(sup 3,8))UNDECAN-5-ONE
- IUPAC
- (8S)-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
BRN 09085544-AZATRICYCLO(4.3.1.1(sup 3,8))UNDECAN-5-ONENSC 145164AKOS BC-04984-AZAHOMOADAMANTAN-5-ONE5-Azatricyclo[4.3.1.13,8]undecane-4-one4-Azatricyclo[4.3.1.1(3,8)]undecan-5-one4-Azaazatricyclo[4.3.1.13,8]undecan-5-one4-azatricyclo(4.3.1.1(sup3,8))undecan-5-one4-Azatricyclo[4.3.1.13,8]undecan-5-one
Database identifiers
- CAS
22607-75-6- PubChem CID
- 31434
Properties
Computed structural properties
- 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
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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
- 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
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
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
Suppliers22 total
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]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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