Basic information
- CAS
745836-32-2- Standard SMILES
CCOC(=O)C1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2- InChIKey
HDLAPPYOWZTRFN-GRKKQISMSA-N- Molecular formula
- C16H21NO2
- Average molar mass
- 259.34 g/mol
- Monoisotopic mass
- 259.15722891
Names & identifiers
- Preferred name
- Ethyl (1S,4R)-3-benzyl-3-azabicyclo[2.2.1]heptane-7-carboxylate
- IUPAC
- ethyl (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylate
- English name
- ANTI-2-BENZYL-2-AZABICYCLO[2.2.1]HEPTANE-7-CARBOXYLIC ACID ETHYL ESTER
- Molecular formula
- C16H21NO2
- Molecular weight
- 259.34
Names & synonyms
745836-32-2Ethyl (1S,4R)-3-benzyl-3-azabicyclo[2.2.1]heptane-7-carboxylateethyl (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylateanti-2-Benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid ethyl ester2103343-29-7rel-(1R,4S,7R)-Ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylateDTXSID90719851AKOS015949387(1R,4S,7R)-ethyl 2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylateethyl (1r,4s,7r)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylateAnti-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid ethyl ester rac2-Azabicyclo[2.2.1]heptane-7-carboxylic acid, 2-(phenylmethyl)-, ethyl ester, (1R,4S,7R)-rel-
Database identifiers
- CAS
745836-32-2- PubChem CID
- 56972811
- DTXSID
DTXSID90719851
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 342.7 · 342.7±25.0 °C(Predicted)
- Density
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 8.33 · 8.33±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H320
- Precautionary statements
- 312 · P312-P264-P305+P351+P338-P337+P313
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
- H303-H320
- Precautionary statements
- P312-P264-P305+P351+P338-P337+P313
Chemistry & industry
Suppliers6 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
艾琪康医药科技（上海）有限公司13512160998; 13512160998 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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