Basic information
- CAS
31931-97-2- Standard SMILES
Oc1ccc([C@H](O)[C@H]2CCCCN2)cc1O- InChIKey
IYMMESGOJVNCKV-SKDRFNHKSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Names & identifiers
- Preferred name
- 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol
- IUPAC
- 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol
Names & synonyms
4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide2-Piperidinemethanol, alpha-(3,4-dihydroxyphenyl)-, hydrobromdie31931-97-2SCHEMBL61778orb16954654-[(S)-hydroxy-[(2R)-2-piperidyl]methyl]benzene-1,2-diolCCG-37132AKOS040753760NS00029393T34329Q7334473
Show more names
4-{(S)-Hydroxy[(2R)-piperidin-2-yl]methyl}benzene-1,2-diolerythro-.alpha.-(3, 4-Dihydroxyphenyl)-2-piperidinemethanol1,2-Benzenediol, 4-[(R)-hydroxy-(2S)-2-piperidinylmethyl]-,rel-
Database identifiers
- CAS
31931-97-2、32953-89-2- PubChem CID
- 36283
- DTXSID
DTXSID70186603- Nikkaji
- J238.490F
Properties
Computed structural properties
- XLogP
- 0.8
- 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
- 224
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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