Basic information
- CAS
27031-51-2- Standard SMILES
CCOC(=O)N1CCCCCC1- InChIKey
QTALNDLQMOUACM-UHFFFAOYSA-N- Molecular formula
- C9H17NO2
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.12592879
Names & identifiers
- Preferred name
- 1H-Azepine-1-carboxylic acid, hexahydro-, ethyl ester
- IUPAC
- ethyl azepane-1-carboxylate
- English name
- Hexahydro-1H-azepine-1-carboxylic acid ethyl ester
- Molecular formula
- C9H17NO2
- Molecular weight
- 171.24
Names & synonyms
Hexamethylene-urethane27031-51-21H-AZEPINE-1-CARBOXYLIC ACID, HEXAHYDRO-, ETHYL ESTERB8CA7D80IFNSC 30498BRN 1342774AI3-37769NSC-30498UNII-B8CA7D80IFDTXSID901815145-20-04-00033 (Beilstein Handbook Reference)RefChem:79661
Show more names
Hexahydro-1H-azepine-1-carboxylic acid ethyl ester
DTXCID30104005ethyl azepane-1-carboxylateNSC30498Hexamethyleneurethaneethyl 1-azepanecarboxylateethyl azaperhydroepinecarboxylateSCHEMBL1713325SCHEMBL11488922
Database identifiers
- CAS
27031-51-2- PubChem CID
- 33673
- DTXSID
DTXSID90181514- UNII
- B8CA7D80IF
- Nikkaji
- J54.658E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- FDA UNII
- 8 CA7D80IF · B8CA7D80IF
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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