2-(2,3-dihydro-1H-indol-1-yl)-N'-hydroxyethanimidamide

• ChemBase ID: 276099
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(c2c(CC1)cccc2)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CN1CCc2c1cccc2)\N
• InChI: InChI=1S/C10H13N3O/c11-10(12-14)7-13-6-5-8-3-1-2-4-9(8)13/h1-4,14H,5-7H2,(H2,11,12)
• InChIKey: YIDJTXKMHKSHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-N'-hydroxyethanimidamide
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD09942601
• PubChem SID: 164332009
• PubChem CID: 24703377

CALCULATED PROPERTIES

• Acid pKa: 10.95204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8272418
• LogD (pH = 7.4): 0.8583121
• Log P: 0.8588653
• Molar Refractivity: 55.6468 cm^3
• Polarizability: 20.582623 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%