Basic information
- CAS
15871-78-0- Standard SMILES
Cc1ncc(COC(=O)c2cccnc2)c(CO)c1O- InChIKey
LOZUXFQXMUUIGR-UHFFFAOYSA-N- Molecular formula
- C14H14N2O4
- Average molar mass
- 274.27 g/mol
- Monoisotopic mass
- 274.09535693
Names & identifiers
- Preferred name
- [5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl nicotinate
- IUPAC
- [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl pyridine-3-carboxylate
- English name
- [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl nicotinate
- Molecular formula
- C14H14N2O4
- Molecular weight
- 274.27
Names & synonyms
15871-78-0[5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-3-PYRIDYL]METHYL NICOTINATE[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl pyridine-3-carboxylate(5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl nicotinateEINECS 239-994-8LOZUXFQXMUUIGR-UHFFFAOYSA-NSCHEMBL4314361DTXSID30166502NS000251633-Pyridinecarboxylic acid [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl ester
Database identifiers
- CAS
15871-78-0- PubChem CID
- 85152
- DTXSID
DTXSID30166502- EC Number
- 239-994-8
- Nikkaji
- J219.875D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 551.1 · 551.1±45.0 °C(Predicted)
- Density
- 1.351 · 1.351±0.06 g/cm3(Predicted)
- pka
- 9.42 · 9.42±0.10(Predicted)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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