Basic information
- CAS
374077-33-5- Standard SMILES
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1Nc1ccccc1- InChIKey
MKWWCJJONQHYNR-AWHZUTQYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
Names & identifiers
- Preferred name
- (1R,2R,3R,4S,5R)-4-anilino-5-methylcyclopentane-1,2,3-triol
- IUPAC
- (1R,2R,3R,4S,5R)-4-anilino-5-methylcyclopentane-1,2,3-triol
- English name
- 1,2,3-Cyclopentanetriol, 4-methyl-5-(phenylamino)-, (1R,2R,3R,4R,5S)- (9CI)
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
(1R,2R,3R,4S,5R)-4-anilino-5-methylcyclopentane-1,2,3-triol1,2,3-Cyclopentanetriol, 4-methyl-5-(phenylamino)-, (1R,2R,3R,4R,5S)-1,2,3-Cyclopentanetriol, 4-methyl-5-(phenylamino)-, (1R,2R,3R,4R,5S)- (9CI)
Database identifiers
- CAS
374077-33-5
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 389.3 · 389.3±42.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- pka
- 13.78 · 13.78±0.70(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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