5-Isoxazolecarboxylic acid, 3-methyl-, 2-benzylhydrazide
Basic information
- CAS
1085-32-1- Standard SMILES
Cc1cc(C(=O)NNCc2ccccc2)on1- InChIKey
SZOGVNNFYRYSLY-UHFFFAOYSA-N- Molecular formula
- C12H13N3O2
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.10077667
Names & identifiers
- Preferred name
- 5-Isoxazolecarboxylic acid, 3-methyl-, 2-benzylhydrazide
- IUPAC
- N'-benzyl-3-methyl-1,2-oxazole-5-carbohydrazide
- English name
- 3-Methylisoxazole-5-carboxylic acid 2-benzyl hydrazide
- Molecular formula
- C12H13N3O2
- Molecular weight
- 231.25
Names & synonyms
1085-32-1BRN 08842175-ISOXAZOLECARBOXYLIC ACID, 3-METHYL-, 2-BENZYLHYDRAZIDE1087-S1-Benzyl-2-(3-methylisoxazol-5-yl)-carbonyl hydrazineDTXSID40148571RefChem:303624DTXCID3071062N'-benzyl-3-methyl-1,2-oxazole-5-carbohydrazide3-Methylisoxazole-5-carboxylic acid 2-benzyl hydrazideN'-Benzyl-3-methylisoxazole-5-carbohydrazide5-Isoxazolecarboxylic acid, 3-methyl-, 2-(phenylmethyl)hydrazide
Database identifiers
- CAS
1085-32-1- PubChem CID
- 14141
- DTXSID
DTXSID40148571- Nikkaji
- J41.511A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 93 · 93-94 °C
- Boiling point
- 373.33 °C · 373.33°C (rough estimate)
- Density
- 1.1818 · 1.1818 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- pka
- 10.92 · 10.92±0.23(Predicted)
- Toxicity
- 50 orl-cat: · LD50 orl-cat: 100 mg/kg SKNEA7 14,58,64
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-cat: 100 mg/kg SKNEA7 14,58,64
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Compound notes
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