2-amino-7-(dimethylamino)-4-methyl-4H-chromene-3-carbonitrile

• ChemBase ID: 806450
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1c(cc2OC(=C(C(c2c1)C)C#N)N)N(C)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1C)ccc(c2)N(C)C
• InChI: InChI=1S/C13H15N3O/c1-8-10-5-4-9(16(2)3)6-12(10)17-13(15)11(8)7-14/h4-6,8H,15H2,1-3H3
• InChIKey: YZZOFQIGFJRVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(dimethylamino)-4-methyl-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-(dimethylamino)-4-methyl-4H-chromene-3-carbonitrile
• Synonyms: 2-AMINO-7-(DIMETHYLAMINO)-4-METHYL-4H-CHROMENE-3-CARBONITRILE

Database IDs

• CAS Number: 1196153-03-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0026321
• LogD (pH = 7.4): 2.0075803
• Log P: 2.0076437
• Molar Refractivity: 77.4166 cm^3
• Polarizability: 25.033623 Å^3
• Polar Surface Area: 62.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%