Basic information
- CAS
17627-77-9- Standard SMILES
COc1cc2c(c(O)c1OC)[C@H](C)NCC2- InChIKey
PRNZAMQMBOFSJY-ZETCQYMHSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Overview
anhalonidine has been reported in Gymnocalycium chubutense, Gymnocalycium uebelmannianum, and other organisms with data available.
Names & identifiers
- Preferred name
- (1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
- IUPAC
- (1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
- English name
- Anhalonidine
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
UNII-23XP4B16AN17627-77-9(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol23XP4B16ANANHALONIDINE [MI](+)-ANHALONIDINEANHALONIDINE, (+)-SCHEMBL9852535DTXSID608769206,7-dimethoxy-8-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolineAKOS0002777808-Isoquinolinol, 1,2,3,4-tetrahydro-6,8-dimethoxy-1-methyl-, (S)-
Show more names
Anhalonidine[S,(+)]-1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methylisoquinolin-8-ol
8-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-, (1S)-
Database identifiers
- CAS
17627-77-9- PubChem CID
- 87201
- DTXSID
DTXSID60876920- UNII
- 23XP4B16AN
- Nikkaji
- J82.131D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 50.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 160 · 160-161°
- Boiling point
- 364.56 °C · 364.56°C (rough estimate)
- Density
- 1.1223 · 1.1223 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- pka
- 9.57 · 9.57±0.40(Predicted)
- FDA UNII
- 23 XP4B16AN · 23XP4B16AN
Chemistry & industry
Suppliers1 total
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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