1H-indole-3-carbohydrazide

• ChemBase ID: 27128
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H9N3O/c10-12-9(13)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,10H2,(H,12,13)
• InChIKey: QHUYDKZSGDJDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-carbohydrazide
• IUPAC Traditional name: 1H-indole-3-carbohydrazide
• Synonyms: 1H-Indole-3-carbohydrazide; 1H-Indole-3-carboxylic acid hydrazide

Database IDs

• CAS Number: 15317-58-5
• MDL Number: MFCD00464063
• PubChem SID: 160990435
• PubChem CID: 27199

CALCULATED PROPERTIES

• Acid pKa: 12.188502
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6253617
• LogD (pH = 7.4): 0.6261554
• Log P: 0.6261724
• Molar Refractivity: 50.707 cm^3
• Polarizability: 19.800304 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 232 - 234 °C
• Partition Coefficient: 0.801
• Hydrophobicity(logP): 0.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%