3-amino-4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 51494
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(c2c(cc(cc2)O)N)cccc1
• Canonical SMILES: Oc1ccc(c(c1)N)n1cccc1
• InChI: InChI=1S/C10H10N2O/c11-9-7-8(13)3-4-10(9)12-5-1-2-6-12/h1-7,13H,11H2
• InChIKey: YNVNQLJBQDOBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 3-amino-4-(pyrrol-1-yl)phenol
• Synonyms: 3-Amino-4-(1H-pyrrol-1-yl)benzenol

Database IDs

• MDL Number: MFCD16622801
• PubChem SID: 162056257
• PubChem CID: 51072016

CALCULATED PROPERTIES

• Acid pKa: 10.85248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4669
• LogD (pH = 7.4): 1.4936914
• Log P: 1.4942
• Molar Refractivity: 62.4917 cm^3
• Polarizability: 20.05987 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%