Basic information
- CAS
4867-79-2- Standard SMILES
COc1cc(COC(=O)Nc2ccncc2)cc(OC)c1OC- InChIKey
CJIOXDIWMQEHER-UHFFFAOYSA-N- Molecular formula
- C16H18N2O5
- Average molar mass
- 318.32 g/mol
- Monoisotopic mass
- 318.12157168
Names & identifiers
- Preferred name
- 4-Pyridinecarbamic acid, 3,4,5-trimethoxybenzyl ester
- IUPAC
- (3,4,5-trimethoxyphenyl)methyl N-pyridin-4-ylcarbamate
- English name
- 4-Pyridinecarbamic acid 3,4,5-trimethoxybenzyl ester
- Molecular formula
- C16H18N2O5
- Molecular weight
- 318.32
Names & synonyms
4867-79-2BRN 04955994-Pyridinecarbamic acid, 3,4,5-trimethoxybenzyl ester3,4,5-Trimethoxybenzyl 4-pyridinecarbamateDTXSID00197580RefChem:296011DTXCID601200714-Pyridinecarbamic acid 3,4,5-trimethoxybenzyl ester(3,4,5-Trimethoxyphenyl)methyl pyridin-4-ylcarbamateCarbamic acid, 4-pyridinyl-, (3,4,5-trimethoxyphenyl)methyl ester (9CI)
Database identifiers
- CAS
4867-79-2- PubChem CID
- 199753
- DTXSID
DTXSID00197580- Nikkaji
- J66.556H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Boiling point
- 435.5 · 435.5±45.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- pka
- 12.15 · 12.15±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…