2-Oxazoline, 2-amino-5-phenylthiomethyl-
Basic information
- CAS
41136-03-2- Standard SMILES
NC1=NCC(CSc2ccccc2)O1- InChIKey
DSXNAAVBZUNNJI-UHFFFAOYSA-N- Molecular formula
- C10H12N2OS
- Average molar mass
- 208.28 g/mol
- Monoisotopic mass
- 208.06703418
Names & identifiers
- Preferred name
- 2-Oxazoline, 2-amino-5-phenylthiomethyl-
- IUPAC
- 5-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
- English name
- 4,5-Dihydro-5-[(phenylthio)methyl]-2-oxazolamine
- Molecular formula
- C10H12N2OS
- Molecular weight
- 208.28
Names & synonyms
41136-03-2BRN 09778162-Amino-5-phenylthiomethyl-2-oxazoline2-Oxazoline, 2-amino-5-phenylthiomethyl-2-Oxazolamine, 4,5-dihydro-5-phenylthiomethyl-RefChem:2647634,5-Dihydro-5-[(phenylthio)methyl]-2-oxazolamineDTXSID109614565-[(Phenylsulfanyl)methyl]-1,3-oxazolidin-2-imine[5-(phenylsulfanyl-methyl)-4,5-dihydro-oxazol-2-yl]-amine2-Oxazolamine, 4,5-dihydro-5-[(phenylthio)methyl]-
Database identifiers
- CAS
41136-03-2- PubChem CID
- 218669
- DTXSID
DTXSID10961456- Nikkaji
- J42.669E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Boiling point
- 358.1 · 358.1±34.0 °C(Predicted)
- Density
- 1.1922 · 1.1922 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- pka
- 8.51 · 8.51±0.10(Predicted)
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 147 mg/kg JMCMAR 16,510,73
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-mus: 147 mg/kg JMCMAR 16,510,73
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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