Basic information
- CAS
3567-76-8- Standard SMILES
Nc1ccc2c(c1)C(=O)NC(CCCl)O2- InChIKey
PCYLDXMXEPSXFW-UHFFFAOYSA-N- Molecular formula
- C10H11ClN2O2
- Average molar mass
- 226.66 g/mol
- Monoisotopic mass
- 226.0509053
Overview
RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Aminochlorthenoxazine
- IUPAC
- 6-amino-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one
- English name
- [9-(2-chloroethyl)-7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-2,4,11-trien-4-yl]azanium chloride
- Molecular formula
- C10H11ClN2O2
- Molecular weight
- 226.662
Names & synonyms
Aminochlorthenoxazine6-Amino-2-chloroethyl-3,4-dihydro-2H-1,3-benzoxazin-4-oneRefChem:915684Aminochlorthenoxazin3567-76-86-amino-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-oneICI 350AM6P84G66V4H-1,3-Benzoxazin-4-one, 6-amino-2-(2-chloroethyl)-2,3-dihydro-[9-(2-chloroethyl)-7-oxo-10-oxa-8-azabicyclo[4.4.0]deca-2,4,11-trien-4-yl]azanium chloride6-Amino-2-(2-chloroethyl)-2,3-dihydro-4H-benzo[e][1,3]oxazin-4-oneUNII-AM6P84G66V
Show more names
6-Amino-2-(2-chloroethyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one4-amino-9-(2-chloroethyl)-10-oxa-8-azabicyclo[4.4.0]deca-2,4,11-trien-7-one
6-Amino-2-(2-chloroethyl)-2H-1,3-benzoxazin-4(3H)-oneICI-3502H-1,3-Benzoxazin-4(3H)-one, 6-amino-2-(2-chloroethyl)-2,3-Dihydro-6-amino-2-(2-chloroethyl)-4H-1,3-benzoxazin-4-one2-(beta-Chloroethyl)-2,3-dihydro-4-oxo-6-amino-1,3-benzoxazineAMINOCHLOROTHENOXAZINSCHEMBL26119orb1710443
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 164 ° · 164°
- Boiling point
- 552.8 · 552.8±50.0 °C(Predicted)
- Density
- 1.3494 · 1.3494 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 12.98 · 12.98±0.40(Predicted)
- FDA UNII
- 6 P84G66V · AM6P84G66V
- Toxicity
- 50 in · LD50 in mice (mg/kg): 1941 ±108 i.p., 10,000 ±615 orally; in rats (mg/kg): 1500 ±21 i.p. (Baroli)
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 in mice (mg/kg): 1941 ±108 i.p., 10,000 ±615 orally; in rats (mg/kg): 1500 ±21 i.p. (Baroli)
Chemistry & industry
Applications
UsesAminochlorthenoxazin is an antipyretic and analgesic agent.
Suppliers5 total
MedChemexpress LLC021-58955995 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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