3-chloro-1H-indole-2-carbohydrazide

• ChemBase ID: 41734
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C9H8ClN3O/c10-7-5-3-1-2-4-6(5)12-8(7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
• InChIKey: KFFDKLCNJQGAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-1H-indole-2-carbohydrazide
• Synonyms: 3-Chloro-1H-indole-2-carbohydrazide

Database IDs

• CAS Number: 441801-15-6
• MDL Number: MFCD04125739
• PubChem SID: 162046497
• PubChem CID: 4639575

CALCULATED PROPERTIES

• Acid pKa: 11.131369
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1493173
• LogD (pH = 7.4): 1.1501361
• Log P: 1.1502182
• Molar Refractivity: 55.3893 cm^3
• Polarizability: 21.698425 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%