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

• ChemBase ID: 41815
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1([nH]c2c(c1N)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1N)cccc2
• InChI: InChI=1S/C9H10N4O/c10-7-5-3-1-2-4-6(5)12-8(7)9(14)13-11/h1-4,12H,10-11H2,(H,13,14)
• InChIKey: LNPDDCYXLWMYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 110963-29-6
• MDL Number: MFCD00141131
• PubChem SID: 162046578
• PubChem CID: 159346

CALCULATED PROPERTIES

• Acid pKa: 15.100123
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.3658359
• LogD (pH = 7.4): 0.36722976
• Log P: 0.36724758
• Molar Refractivity: 55.2849 cm^3
• Polarizability: 20.933054 Å^3
• Polar Surface Area: 96.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%