3-amino-5-bromo-1H-indole-2-carbohydrazide

• ChemBase ID: 36061
• Molecular Formular: C9H9BrN4O
• Molecular Mass: 269.09796
• Monoisotopic Mass: 267.99597293
• SMILES: c1(ccc2[nH]c(c(c2c1)N)C(=O)NN)Br
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1N)cc(cc2)Br
• InChI: InChI=1S/C9H9BrN4O/c10-4-1-2-6-5(3-4)7(11)8(13-6)9(15)14-12/h1-3,13H,11-12H2,(H,14,15)
• InChIKey: ZNTPHTOWOXLHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 3-amino-5-bromo-1H-indole-2-carbohydrazide
• Synonyms: 3-Amino-5-bromo-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD03848223
• PubChem SID: 160999368
• PubChem CID: 936857

CALCULATED PROPERTIES

• Acid pKa: 15.015297
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.1345893
• LogD (pH = 7.4): 1.1359824
• Log P: 1.1360002
• Molar Refractivity: 62.9077 cm^3
• Polarizability: 23.731411 Å^3
• Polar Surface Area: 96.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false