2-amino-7,9-dimethyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 145023
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: Cc1cc(c2c(c1)c(=O)c1cc(c(nc1o2)N)C#N)C
• Canonical SMILES: N#Cc1cc2c(nc1N)oc1c(c2=O)cc(cc1C)C
• InChI: InChI=1S/C15H11N3O2/c1-7-3-8(2)13-10(4-7)12(19)11-5-9(6-16)14(17)18-15(11)20-13/h3-5H,1-2H3,(H2,17,18)
• InChIKey: USAZXZTWSANYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,9-dimethyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7,9-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
• Synonyms: 2-Amino-7,9-dimethyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carbonitrile; 2-氨基-7,9-二甲基-5-氧代-5H-[1]苯并吡喃并[2,3-b]吡啶-3-腈

Database IDs

• CAS Number: 206658-82-4
• MDL Number: MFCD00191732
• PubChem SID: 162239233; 24865088
• PubChem CID: 703042

CALCULATED PROPERTIES

• Acid pKa: 17.812483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9848957
• LogD (pH = 7.4): 2.984896
• Log P: 2.984896
• Molar Refractivity: 75.7908 cm^3
• Polarizability: 27.597212 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H11N3O2

DETAILS

Sigma Aldrich - 402443

Packaging
1 g in glass bottle