4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbohydrazide

• ChemBase ID: 43491
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c12N(CCOc2ccc(c1)C(=O)NN)C
• Canonical SMILES: NNC(=O)c1ccc2c(c1)N(C)CCO2
• InChI: InChI=1S/C10H13N3O2/c1-13-4-5-15-9-3-2-7(6-8(9)13)10(14)12-11/h2-3,6H,4-5,11H2,1H3,(H,12,14)
• InChIKey: XGPUDEQIBOZZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbohydrazide
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbohydrazide
• Synonyms: 4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbohydrazide

Database IDs

• MDL Number: MFCD12025918
• PubChem SID: 162048254
• PubChem CID: 45588263

CALCULATED PROPERTIES

• Molar Refractivity: 58.5433 cm^3
• Polarizability: 21.22024 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.605405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30529374
• LogD (pH = 7.4): 0.3062459
• Log P: 0.30625805

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%