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Basic information
- CAS
139399-80-7- Standard SMILES
O[C@H]1Cc2ccc(I)cc2C[C@@H]1N1CCC(c2ccccc2)CC1- InChIKey
GJSOCNMEZIDMNM-SFTDATJTSA-N- Molecular formula
- C21H24INO
- Average molar mass
- 433.3 g/mol
- Monoisotopic mass
- 433.09026
Names & identifiers
- Preferred name
- 6-Iodobenzovesamicol
- IUPAC
- (2S,3S)-6-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
- English name
- 6-iodobenzovesamicol
- Molecular formula
- C21H24INO
- Molecular weight
- 433.33
Names & synonyms
6-Iodobenzovesamicol6-Ibvm139399-80-7RefChem:104873(2S,3S)-6-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-olSCHEMBL8525815DTXSID009304596-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol2-Naphthalenol, 1,2,3,4-tetrahydro-6-iodo-3-(4-phenyl-1-piperidinyl)-, (2R,3R)-rel-
Database identifiers
- CAS
139399-80-7- PubChem CID
- 196898
- DTXSID
DTXSID00930459- Nikkaji
- J762.008J
Properties
Computed structural propertiesFilling in
- XLogP
- 4.6
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Boiling point
- 522.1 · 522.1±50.0 °C(Predicted)
- Density
- 1.49 · 1.490±0.06 g/cm3(Predicted)
- pka
- 14.49 · 14.49±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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