2-amino-3-hydroxybenzonitrile

• ChemBase ID: 116477
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: N#Cc1c(c(O)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1N)O
• InChI: InChI=1S/C7H6N2O/c8-4-5-2-1-3-6(10)7(5)9/h1-3,10H,9H2
• InChIKey: JJWWVLVYSOCRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxybenzonitrile
• IUPAC Traditional name: 2-amino-3-hydroxybenzonitrile
• Synonyms: 2-Amino-3-hydroxybenzonitrile

Database IDs

• CAS Number: 211172-52-0
• MDL Number: MFCD11616259
• PubChem SID: 162101001
• PubChem CID: 15906336

CALCULATED PROPERTIES

• Acid pKa: 9.308725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6962627
• LogD (pH = 7.4): 0.69154024
• Log P: 0.6968507
• Molar Refractivity: 38.4609 cm^3
• Polarizability: 13.908211 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.582

Product Information

• Purity: 95+%