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

• ChemBase ID: 81899
• Molecular Formular: C13H7N3O2
• Molecular Mass: 237.21358
• Monoisotopic Mass: 237.05382648
• SMILES: n1c(c(cc2c1oc1ccccc1c2=O)C#N)N
• Canonical SMILES: N#Cc1cc2c(nc1N)oc1c(c2=O)cccc1
• InChI: InChI=1S/C13H7N3O2/c14-6-7-5-9-11(17)8-3-1-2-4-10(8)18-13(9)16-12(7)15/h1-5H,(H2,15,16)
• InChIKey: OITYIVNLFRQWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile; 2-Amino-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carbonitrile; 2-氨基-5-氧代-5H-[1]苯并吡喃[2,3-b]吡啶-3-甲腈

Database IDs

• CAS Number: 61424-81-5
• MDL Number: MFCD00191747
• PubChem SID: 162069018
• PubChem CID: 616970

CALCULATED PROPERTIES

• Acid pKa: 17.81375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.958053
• LogD (pH = 7.4): 1.9580531
• Log P: 1.9580531
• Molar Refractivity: 65.7084 cm^3
• Polarizability: 24.073128 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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): C13H7N3O2