2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 40800
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: c1(c(c[nH]c1N)c1cc2c(cc1)cccc2)C#N
• Canonical SMILES: N#Cc1c(N)[nH]cc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H11N3/c16-8-13-14(9-18-15(13)17)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,18H,17H2
• InChIKey: FUUAUIDSXJHFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carbonitrile
• Synonyms: 2-Amino-4-(2-naphthyl)-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD00974200
• PubChem SID: 162045563
• PubChem CID: 2763653

CALCULATED PROPERTIES

• Acid pKa: 15.567889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8062716
• LogD (pH = 7.4): 2.806293
• Log P: 2.8062932
• Molar Refractivity: 72.0785 cm^3
• Polarizability: 29.63049 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%