2,7-diamino-4-(pyridin-3-yl)-4H-chromene-3-carbonitrile

• ChemBase ID: 14307
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: C1(c2c(OC(=C1C#N)N)cc(cc2)N)c1cccnc1
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cccnc1)ccc(c2)N
• InChI: InChI=1S/C15H12N4O/c16-7-12-14(9-2-1-5-19-8-9)11-4-3-10(17)6-13(11)20-15(12)18/h1-6,8,14H,17-18H2
• InChIKey: RERQDENPVRSMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diamino-4-(pyridin-3-yl)-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2,7-diamino-4-(pyridin-3-yl)-4H-chromene-3-carbonitrile
• Synonyms: 2,7-Diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD00486656
• PubChem SID: 160977614
• PubChem CID: 2839271

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9076977
• LogD (pH = 7.4): 0.98570126
• Log P: 0.9868055
• Molar Refractivity: 85.6265 cm^3
• Polarizability: 28.203268 Å^3
• Polar Surface Area: 97.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false