1H-indole-2-carbohydrazide

• ChemBase ID: 22121
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3O/c10-12-9(13)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,10H2,(H,12,13)
• InChIKey: DZLFRQHFFVRYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carbohydrazide
• IUPAC Traditional name: 1H-indole-2-carbohydrazide
• Synonyms: 1H-Indole-2-carbohydrazide

Database IDs

• CAS Number: 5055-39-0
• MDL Number: MFCD02293210
• PubChem SID: 160985428
• PubChem CID: 231954

CALCULATED PROPERTIES

• Acid pKa: 12.177624
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.54514074
• LogD (pH = 7.4): 0.54615414
• Log P: 0.5461735
• Molar Refractivity: 50.5845 cm^3
• Polarizability: 19.800333 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245 °C; 243-245°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%