2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 247194
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(c(c(c(c1C)C)C#N)N)Cc1occc1
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)Cc1ccco1
• InChI: InChI=1S/C12H13N3O/c1-8-9(2)15(12(14)11(8)6-13)7-10-4-3-5-16-10/h3-5H,7,14H2,1-2H3
• InChIKey: SVPIRBHUVULZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(furan-2-ylmethyl)-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 103026-02-4
• MDL Number: MFCD06655398
• PubChem SID: 164303104
• PubChem CID: 4962016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.890922
• LogD (pH = 7.4): 1.8909692
• Log P: 1.8909698
• Molar Refractivity: 62.5832 cm^3
• Polarizability: 22.760973 Å^3
• Polar Surface Area: 67.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%