2-amino-5-hydroxybenzonitrile

• ChemBase ID: 294193
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Nc1c(cc(O)cc1)C#N
• Canonical SMILES: N#Cc1cc(O)ccc1N
• InChI: InChI=1S/C7H6N2O/c8-4-5-3-6(10)1-2-7(5)9/h1-3,10H,9H2
• InChIKey: FCZQCSIAXHUORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-hydroxybenzonitrile
• IUPAC Traditional name: 2-amino-5-hydroxybenzonitrile
• Synonyms: 2-Amino-5-hydroxybenzonitrile

Database IDs

• CAS Number: 116423-58-6
• MDL Number: MFCD06657035
• PubChem SID: 180679724
• PubChem CID: 20157504

CALCULATED PROPERTIES

• Acid pKa: 9.361091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6936204
• LogD (pH = 7.4): 0.6920977
• Log P: 0.6968507
• Molar Refractivity: 38.4609 cm^3
• Polarizability: 13.906182 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%