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

• ChemBase ID: 139876
• Molecular Formular: C13H6ClN3O2
• Molecular Mass: 271.65864
• Monoisotopic Mass: 271.01485413
• SMILES: c1cc2c(cc1Cl)c(=O)c1cc(c(nc1o2)N)C#N
• Canonical SMILES: N#Cc1cc2c(nc1N)oc1c(c2=O)cc(cc1)Cl
• InChI: InChI=1S/C13H6ClN3O2/c14-7-1-2-10-8(4-7)11(18)9-3-6(5-15)12(16)17-13(9)19-10/h1-4H,(H2,16,17)
• InChIKey: CRDSZSMHAAGKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-chloro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-chloro-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
• Synonyms: 2-Amino-7-chloro-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carbonitrile; 2-氨基-7-氯-5-氧代-5H-[1]苯并吡喃[2,3-b]吡啶-3-甲腈

Database IDs

• CAS Number: 68302-10-3
• MDL Number: MFCD00191728
• PubChem SID: 24865073; 162234123
• PubChem CID: 735927

CALCULATED PROPERTIES

• Acid pKa: 17.809376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5620978
• LogD (pH = 7.4): 2.5620978
• Log P: 2.5620978
• Molar Refractivity: 70.5132 cm^3
• Polarizability: 25.979156 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: 97%
• Empirical Formula (Hill Notation): C13H6ClN3O2

DETAILS

Sigma Aldrich - 402311

Packaging
1 g in glass bottle