2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 137002
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: CC(C)c1ccc2c(c1)c(=O)c1cc(c(nc1o2)N)C#N
• Canonical SMILES: N#Cc1cc2c(nc1N)oc1c(c2=O)cc(cc1)C(C)C
• InChI: InChI=1S/C16H13N3O2/c1-8(2)9-3-4-13-11(5-9)14(20)12-6-10(7-17)15(18)19-16(12)21-13/h3-6,8H,1-2H3,(H2,18,19)
• InChIKey: ZFMOBKNMVOXMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-isopropyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
• Synonyms: 2-Amino-7-isopropyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carbonitrile; 2-氨基-7-异丙基-5-氧代-5H-[1]苯并吡喃[2,3-b]吡啶-3-甲腈

Database IDs

• CAS Number: 68302-12-5
• MDL Number: MFCD00191738
• PubChem SID: 24865071; 162231268
• PubChem CID: 622082

CALCULATED PROPERTIES

• Acid pKa: 17.813175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.203062
• LogD (pH = 7.4): 3.2030623
• Log P: 3.2030623
• Molar Refractivity: 79.8992 cm^3
• Polarizability: 29.509418 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 1
• 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: 99%
• Empirical Formula (Hill Notation): C16H13N3O2

DETAILS

Sigma Aldrich - 402303

包装
1 g in glass bottle