1-methyl-1H-indole-3-carbohydrazide

• ChemBase ID: 27276
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H11N3O/c1-13-6-8(10(14)12-11)7-4-2-3-5-9(7)13/h2-6H,11H2,1H3,(H,12,14)
• InChIKey: KMYZDVOJRUTMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-3-carbohydrazide
• IUPAC Traditional name: 1-methylindole-3-carbohydrazide
• Synonyms: 1-Methyl-1H-indole-3-carbohydrazide

Database IDs

• CAS Number: 56559-62-7
• MDL Number: MFCD02585614
• PubChem SID: 160990583
• PubChem CID: 819866

CALCULATED PROPERTIES

• Acid pKa: 14.640441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84904367
• LogD (pH = 7.4): 0.8498383
• Log P: 0.84984845
• Molar Refractivity: 55.6037 cm^3
• Polarizability: 21.562628 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.941

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%